RABIE Amari

عشوش رائد

CdLiCl𝟑 دراسة الخصائص البنيوية، الإلكترونية والضوئية لمركب

علي صوشة عبد الله

Electronic band structure and optical characteristics of new lead-free halide perovskites for solar cell applications based on DFT

لبصير محمد

مساهمة في دراسة الخواص الالكترونية والضوئيةللمواد AuXCl3 (X=Ca, Sr)باستعمال المبادئ الأولى للحساب

عريوة كمال , بن عيش عبد الحليم

AgBaCl3 و AgSrCl3 مساهمة في دراسة الخواص الالكترونية والضوئية للمواد

بوترعة نسرين

المواد النانوية لمعالجة مياه الصرف الصحي Nanomatériaux pour le traitement des eaux usées

سايب أسامة

مساهمة في دراسة الخواص الفيزيائية لبعض المواد البيروفسكية

This investigation explored the structural, thermodynamic and elastic features of two predicted halide perovskites, CdLiF 3 and CdLiCl 3 , using reliable first-principles computations. The relaxed crystalline structures were ascertained utilizing various exchange-correlation functionals. Our results align with previously reported data, particularly when utilizing the GGA-PBE functional. Both compounds analyzed demonstrate considerable thermodynamic and mechanical stability. The study accurately predicts various physical parameters associated with the elasticity characteristics of monocrystalline and polycrystalline forms of the considered materials. CdLiF 3 exhibits greater hardness compared to CdLiCl 3 . Temperature-dependent fluctuations of specific macroscopic physical characteristics, such as lattice parameters, volumetric thermal expansion parameter, Debye temperature and thermal capacity, were assessed using the quasi-harmonic approximation alongside first-principles computations.

Citation

AMMAR Boukhari , Djamel ALLALI , ELHADJ Benrezgua , SABER SAAD ESSAOUD , Rabie AMARI , Bureau de la stratégie de numérisation , Bureau de la stratégie de numérisation , Bureau de la stratégie de numérisation , Bureau de la stratégie de numérisation , Abdelmadjid Bouhemadou,, Abdelhak Bedjaoui, Missoum Radjai, , (2026-01-12), Effects of temperature and pressure on the structural, elastic, and thermodynamic properties of halogenated perovskites CdLiCl 3 and CdLiF 3, International Journal of Modern Physics C, Vol:0, Issue:0, pages:00, World Scientic Publishing Company

This investigation explored the structural, thermodynamic and elastic features of two predicted halide perovskites, CdLiF3 and CdLiCl3, using reliable first-principles computations. The relaxed crystalline structures were ascertained utilizing various exchange-correlation functionals. Our results align with previously reported data, particularly when utilizing the GGA-PBE functional. Both compounds analyzed demonstrate considerable thermodynamic and mechanical stability.The study accurately predicts various physical parameters associated with the elasticity characteristics of monocrystalline and polycrystalline forms of the considered materials. CdLiF3 exhibits greater hardness compared to CdLiCl3. Temperature-dependent fluctuations of specific macroscopic physical characteristics, such as lattice parameters, volumetric thermal expansion parameter, Debye temperature and thermal capacity, were assessed using the quasi-harmonic approximation alongside first-principles computations.

Citation

Rabie AMARI , AMMAR Boukhari , , (2025-12-22), Effects of temperature and pressure on the structural, elastic, and thermodynamic properties of halogenated perovskites CdLiCl3 and CdLiF3, International Journal of Modern Physics C, Vol:0, Issue:1, pages:0, World Scientific Publishing Co. Pte Ltd

We analyzed the structural, elastic, and thermodynamic attributes of the trigonal-type Zintl phases CaZn2Sb2 and SrZn2Sb2 under hydrostatic pressure through using ab initio calculations within the density functional theory framework. The predicted structural parameters agree excellently with the available experimental values, which strongly validate our method. For both of the chemicals investigated, the [001] crystal orientation exhibits a higher compressibility than the [100] direction. Both compounds predicted monocrystalline elastic constants meet the mechanical stability requirements over a pressure range of up to 20 GPa. The polycrystalline mechanical characteristics were also examined at pressures up to 20 GPa. Indicators such as Pugh’s coefficient, Poisson’s ratio and Cauchy pressure confirm the brittleness of the studied compounds. At constant pressures of 0, 5, 10, 15, and 20 GPa, the temperature dependence of important macroscopic physical parameters was studied using the quasiharmonic Debye approximation. These parameters include 2 the lattice parameter, bulk modulus, volumetric thermal expansion coefficient, Debye temperature, and isobaric and isochoric heat capacities. The results are deemed trustworthy because the data acquired from the elastic constants correspond most closely to those calculated from the Debye quasiharmonic approximation.

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Djamel ALLALI , ELHADJ Benrezgua , Rabie AMARI , SABER SAAD ESSAOUD , AMMAR Boukhari , Fares ZERARGA, Abdelhak BEDJAOUI, Missoum RADJAI, ,(2025-11-20), Structural, elastic and thermodynamic characteristics of trigonal-type Zintl phases XZn2Sb2 (X = Ca or Sr) under hydrostatic pressure: Prospects for Advanced Materials in High-Pressure and Thermoelectric Devices,THE 2nd NATIONAL CONFERENCE ON PHYSICS AND IT’S APPLICATIONS,BOUSAADA, ALGERIA

We analyzed the structural, elastic, and thermodynamic attributes of the trigonal-type Zintl phases CaZn2Sb2 and SrZn2Sb2 under hydrostatic pressure through using ab initio calculations within the density functional theory framework. The predicted structural parameters agree excellently with the available experimental values, which strongly validate our method. For both of the chemicals investigated, the [001] crystal orientation exhibits a higher compressibility than the [100] direction. Both compounds predicted monocrystalline elastic constants meet the mechanical stability requirements over a pressure range of up to 20 GPa. The polycrystalline mechanical characteristics were also examined at pressures up to 20 GPa. Indicators such as Pugh’s coefficient, Poisson’s ratio and Cauchy pressure confirm the brittleness of the studied compounds. At constant pressures of 0, 5, 10, 15, and 20 GPa, the temperature dependence of important macroscopic physical parameters was studied using the quasiharmonic Debye approximation. These parameters include 2 the lattice parameter, bulk modulus, volumetric thermal expansion coefficient, Debye temperature, and isobaric and isochoric heat capacities. The results are deemed trustworthy because the data acquired from the elastic constants correspond most closely to those calculated from the Debye quasiharmonic approximation.

Citation

Rabie AMARI , ,(2025-11-20), Structural, elastic and thermodynamic characteristics of trigonal-type Zintl phases XZn2Sb2 (X = Ca or Sr) under hydrostatic pressure: Prospects for Advanced Materials in High-Pressure and Thermoelectric Devices,THE 2nd NATIONAL CONFERENCE ON PHYSICS AND IT’S APPLICATIONS,Higher Normal School of Bou Saada

Manganese oxide thin films were prepared using the sol–gel spin-coating method in this work. While numerous synthesis techniques are cited in the literature, this procedure utilized manganese acetate tetrahydrate ((CH₃COO)₂Mn·4H₂O) with ethanol serving as the solvent. The synthesis began by dissolving a measured quantity of manganese acetate in ethanol, followed by the addition of MEA in a 1:1 molar ratio relative to manganese ions. The mixture was stirred continuously at 50 °C for 60 minutes to ensure homogeneity. The resulting sol was deposited onto glass substrates through spin coating at a speed of 2000 rpm for 30 seconds and subsequently annealed at 450 °C. Optical measurements showed that the fabricated films possess an indirect optical band gap of approximately 2.36 eV. Structural analysis by X-ray diffraction (XRD) confirmed the presence of a cubic Mn₂O₃ crystalline phase in the deposited layers

Citation

Rabie AMARI , ,(2025-10-21), Investigating the structural and optical properties of manganese oxide nanoparticles synthesized via the sol–gel method,1st International Hybrid Seminar: Green Chemistry and Artificial Intelligence: Towards Molecular Design,University Mohamed Boudiaf of M'sila - Alger

The effect of metal ion (MI) doping on the properties of zinc oxide nanoparticles (ZnO-NPs), was investigated. ZnO-NPs doped with a small amount (1.7 %) of Al, Ag, Cu, and Mn were successfully synthesized. X-ray diffraction (XRD) confirmed the retention of the hexagonal wurtzite structure after doping, with no secondary phases observed. A clear correlation was established between the ionic radii of the dopants and the consistent changes in the structural, vibrational and morphological properties. Ultraviolet–visible (UV–visible) spectroscopy showed a noticeable widening of the optical bandgap, shifting from 3.70 eV (ZnO) to 3.90 eV (Al-doping), 4.04 eV (Ag- doping), 3.88 eV (Cu- doping), and 3.97 eV (Mn- doping).

Citation

Rabie AMARI , Smail TERCHI , Djamel ALLALI , Bahri DEGHFEL , ABDELHAMID Guelil , AMMAR Boukhari , ELHADJ Benrezgua , Abdelhalim Zoukel, Ahmad Azmin Mohamad, , (2025-09-01), The effect of low concentrations of selected metal ions (Al, Ag, Cu, Mn) on the properties of ZnO nanoparticles prepared by the co-precipitation technique, Materials Letters, Vol:394, Issue:, pages:138677, Elsevier, Science Direct

The structural, electronic, and optical characteristics of CdLiF3 and CdLiCl3 halide perovskites were calculated using first-principles calculations based on density functional theory (DFT) employing the generalized gradient approximation (GGA) approach [1,2]. The structural parameters, comprising the lattice constants (a), bulk modulus (B), and its pressure derivative (B'), were computed for the examined compounds. The optimal lattice parameters were a=b=c= 3,699 Å for CdLiF3 and a=b=c= 4.607 Å for CdLiCl3. The electronic band structures and their associated total and partial density of states diagrams were also estimated. The compound CdLiF3 is a semiconductor with a bandgap of 1.96 eV, whereas CdLiCl3 is a semimetal conductor. The spectra of the frequency-dependent complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity, and electron energy loss function were computed and analyzed.

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AMMAR Boukhari , Rabie AMARI , ELHADJ Benrezgua , Djamel ALLALI , Bahri DEGHFEL , ,(2025-08-20), Structural, electronic and optical properties of CdLiF3 and CdLiCl3 halide perovskites using first-principles calculation,INTERNATIONAL RESEARCH AND PRACTICE CONFERENCE “NANOTECHNOLOGY AND NANOMATERIALS”,Bukovel, UKRAINE

due to the high demand for better and more efficient energy storage devices and super capacitors, transition metal oxide thin films have been the interest of researchers in that matter. We report a study on the effect of precursor concentration on the structural and optical properties of manganese oxide thin films prepared via sol sol-gel spin coating route for the potential future use as energy storage devices. XRD analysis has shown the successful formation of the alphaMn2O3 phase, and a slight improvement of thin film crystallinity is also reported with the increase of precursor concentrations. However, a decrease in the optical band gap of the prepared samples has been noticed.

Citation

Rabie AMARI , ,(2025-05-12), Study of the effects of precursor concentration on the structural and optical properties of manganese oxide thin films,The 1st International Conference on Green Engineering,Mohamed El Bachir El Ibrahimi of Bordj Bou Arreridj

The effect of metal ion (MI) doping on the properties of zinc oxide nanoparticles (ZnO-NPs), was investigated. ZnO-NPs doped with a small amount (1.7 %) of Al, Ag, Cu, and Mn were successfully synthesized. X-ray diffraction (XRD) confirmed the retention of the hexagonal wurtzite structure after doping, with no secondary phases observed. A clear correlation was established between the ionic radii of the dopants and the consistent changes in the structural, vibrational and morphological properties. Ultraviolet–visible (UV–visible) spectroscopy showed a noticeable widening of the optical bandgap, shifting from 3.70 eV (ZnO) to 3.90 eV (Al-doping), 4.04 eV (Ag- doping), 3.88 eV (Cu- doping), and 3.97 eV (Mn- doping).

Citation

Rabie AMARI , , (2025-04-30), The effect of low concentrations of selected metal ions (Al, Ag, Cu, Mn) on the properties of ZnO nanoparticles prepared by the co-precipitation technique, Materials Letters, Vol:394, Issue:1, pages:138677, ELSEVIER

In this study, manganese oxide thin films were synthesized via the sol-gel spin coating technique. Among the various reported methods in the literature, our approach employed manganese acetate tetrahydrate ((CH₃COO)₂Mn·4H₂O) and monoethanolamine (MEA, NH₂CH₂CH₂OH) as precursors, using ethanol as the solvent. Initially, a predetermined amount of manganese acetate tetrahydrate was dissolved in ethanol, followed by the addition of MEA in a 1:1 molar ratio relative to Mn. The solution was then stirred for 1.5 hours at 60 °C. Afterward, it was deposited on a glass substrate by spin coating at 2000 rpm for 30 seconds, followed by calcination at 450 °C. Optical characterization revealed that the resulting thin film exhibited an indirect band gap of 2.36 eV. Furthermore, X-ray diffraction (XRD) analysis confirmed the formation of the cubic Mn₂O₃ phase in the sample.

Citation

Rabie AMARI , ,(2025-04-22), Studying the structural and optical properties of manganese oxide nanoparticles fabricated via sol-gel,Séminaire International sur l’énergétique et les énergies renouvelables "SIEER2025",Université de Batna 1

In this study, manganese oxide thin films were fabricated using the sol-gel spin coating method. Various protocols are available in the literature for the preparation of such films [1]. Our method involved using manganese acetate tetrahydrate ((CH2COO)2Mn·4H2O) and monoethanolamine (MEA) (NH2CH2CH2OH) as precursors, with ethanol acting as the solvent. Initially, a specific quantity of Mn acetate tetrahydrate was dissolved in ethanol, followed by the addition of MEA in a 1:1 molar ratio with respect to Mn. The resulting solution was then stirred for 1.5 hours at 60°C. Subsequently, the solution was deposited onto a glass substrate using spin coating at a speed of 2000 rpm for 30 seconds, followed by calcination at 450°C. The investigation of the optical properties revealed that the sample that we prepared possess an indirect band gap of 2.2 eV. Furthermore , XRD analysis indicated the presence of the Hausmannite Mn3O4 tetragonal structure in our sample [2]. .

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Rabie AMARI , ,(2025-02-18), Structural and Optical Properties of Mn3O4 thin films by Sol-gel spin coating Method,2nd National seminar of Physics, Chemistry and their Applications NSPCA'25,University Mohamed El Bachir El Ibrahimi of Bordj Bou Arréridj- Algeria

This study aims to prepare manganese-doped zinc oxide (MZO) thin films with low Mn content (x = 0, 2, 4 %) using the sol–gel spin coating method and to characterize their structural, optical, and magnetic properties. Experimental techniques were complemented by Density Functional Theory calculations with Hubbard correction (DFT-LDA + U). All films exhibit a polycrystalline wurtzite hexagonal phase of ZnO. As the Mn doping increases, all diffraction peaks are getting weaker, which leads to deterioration in the crystallinity of the samples. Furthermore, Mn doping affects the grain size (57.44–38.20 nm), the surface morphology (rms: 45.24–30.47 nm), the transmittance (93–54 %) and the optical band gap energy (Eg: 3.27–3.18 eV). Photoluminescence spectra reveals ultraviolet peaks (386–395 nm) along with weak green (525 nm) and strong (438 nm) and weak (475 nm) blue peaks. DFT-LDA + U calculations exhibits an antiferromagnetic phase with slightly reduced Eg (3.379 eV for x = 0 % and 3.267 for 3.7 %), attributed to the influence of Mn3d states near the Fermi level. This study presents a comprehensive analysis of low-content Mn-doped ZnO thin films by combining experimental and theoretical approaches. The findings provide valuable insights into the electronic, structural, optical, and magnetic properties of MZO, emphasizing the critical role of Mn 3d states in altering the magnetic behavior and adjusting Eg.

Citation

ELHADJ Benrezgua , Rabie AMARI , AMMAR Boukhari , Djamel ALLALI , Smail TERCHI , Bahri DEGHFEL , ABDELHAMID Guelil , Abdelhalim Zoukel, Ahmad Azmin Mohamad, , (2025-02-01), Synthesis of low-content Mn-doped ZnO thin films: Characterizations and density functional theory studies, Inorganic Chemistry Communications, Vol:172, Issue:172, pages:113710, Elsevier, Science Direct

This study aims to prepare manganese-doped zinc oxide (MZO) thin films with low Mn content (x = 0, 2, 4 %) using the sol–gel spin coating method and to characterize their structural, optical, and magnetic properties. Experimental techniques were complemented by Density Functional Theory calculations with Hubbard correction (DFT-LDA + U). All films exhibit a polycrystalline wurtzite hexagonal phase of ZnO. As the Mn doping increases, all diffraction peaks are getting weaker, which leads to deterioration in the crystallinity of the samples. Furthermore, Mn doping affects the grain size (57.44–38.20 nm), the surface morphology (rms: 45.24–30.47 nm), the transmittance (93–54 %) and the optical band gap energy (Eg: 3.27–3.18 eV). Photoluminescence spectra reveals ultraviolet peaks (386–395 nm) along with weak green (525 nm) and strong (438 nm) and weak (475 nm) blue peaks. DFT-LDA + U calculations exhibits an antiferromagnetic phase with slightly reduced Eg (3.379 eV for x = 0 % and 3.267 for 3.7 %), attributed to the influence of Mn3d states near the Fermi level. This study presents a comprehensive analysis of low-content Mn-doped ZnO thin films by combining experimental and theoretical approaches. The findings provide valuable insights into the electronic, structural, optical, and magnetic properties of MZO, emphasizing the critical role of Mn 3d states in altering the magnetic behavior and adjusting Eg.

Citation

Rabie AMARI , , (2024-12-03), Synthesis of low-content Mn-doped ZnO thin films: Characterizations and density functional theory studies, Inorganic Chemistry Communications, Vol:172, Issue:1, pages:113710, Elsevier

Mn doped ZnO thin films (MZO) with varying doping levels (x) were prepared using the sol-gel spin coating method. All films exhibited a stable hexagonal polycrystalline wurtzite phase after doping. The surface morphology was slightly altered, with a decrease in grain size [1]. The transmittance of the films reduced, and the optical band gap energy (Eg) showed a slight decrease as Mn doping increased [2]. Additionally, the transparency of the films diminished due to oxygen vacancies and increased grain boundary density. The UV absorption edge shifted to longer wavelengths with higher Mn content, further reducing the band gap energy.

Citation

Rabie AMARI , ,(2024-10-30), Mn doped ZnO films: A comparative structural and optical properties study,THE 1ST INTERNATIONAL CONFERENCE ON TECHNOLOGICAL APPLICATION OF MATERIALS (JCTAM'24),Ferhat Abbas University Setifl - Faculty of Technology

Méthode Solution - Gélification (Sol-Gel) de préparation des matériaux

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Rabie AMARI , ,(2024-06-13), Méthode Solution - Gélification (Sol-Gel) de préparation des matériaux,1ère Journée de Formation et Portes Ouvertes,Laboratoire des Matériaux et Energies Renouvelables, Faculté des sciences,Université Mohamed Boudiaf - M’sila

Nanoparticles (NPs) synthesized by the co-precipitation technique show many attractive properties, including their structure, morphology, electronic behavior, and optical characteristics. The analysis confirmed that all nanoparticles possessed a hexagonal wurtzite crystalline structure, with particle size being influenced by the presence of transition metals (Al, Ag). The particles exhibited a preference for orientation along the (002) axis. The shift in peak positions towards higher angles suggested that the TM might replace Zn ions in the ZnO lattice. The surface morphology of the nanoparticles displayed a combination of spherical and hexagonal shapes, and picks shift towards higher angles suggesting that the TM might replace Zn ions in the ZnO lattice.

Citation

Rabie AMARI , ,(2024-05-06), Structural, morphological and optical properties of Al/Ag doped ZnO nanostructures prepared by co-precipitation method,Le 2ème colloque national de chimie (CNC2@2024),Département de Chimie, Faculté des sciences,Université Mohamed Boudiaf - M’sila

In this study, manganese oxide thin films were fabricated using the sol-gel spin coating method. Various protocols are available in the literature for the preparation of such films [1]. Our approach involved using manganese acetate tetrahydrate ((CH2COO)2Mn·4H2O) and monoethanolamine (MEA) (NH2CH2CH2OH) as precursors, with ethanol serving as the solvent. Initially, a specific quantity of Mn acetate tetrahydrate was dissolved in ethanol, followed by the addition of MEA in a 1:1 molar ratio with respect to Mn. The resulting solution was then stirred for 1.5 hours at 60°C. Subsequently, the solution was deposited onto a glass substrate using spin coating at a speed of 2000 rpm for 30 seconds, followed by calcination at 450°C. XRD analysis confirmed the presence of the α-MnO2 phase in our sample [2]. Furthermore, investigation of the optical properties revealed that the prepared manganese oxide films possess an indirect band gap of 2.24 eV.

Citation

Rabie AMARI , Bahri DEGHFEL , ,(2024-05-06), Study of Structural and Optical Properties of MnO2 thin films by Sol-gel spin coating Method,Le 2ème colloque national de chimie (CNC2@2024),Département de Chimie, Faculté des sciences,Université Mohamed Boudiaf - M’sila

This study investigates copper oxide thin films synthesized via the sol-gel method and deposited onto glass substrates using spin coating. The aim was to enhance their properties for photovoltaic applications through optimization of annealing temperature and precursor solution molar concentration. We examined the effects of annealing temperature on the structural and optical properties [1, 2] of the films. Notably, films treated at 450°C exhibited increased absorbance. Subsequently, employing this optimized temperature, CuO thin films of varying molar concentrations were deposited under the same conditions. Structural analysis via X-ray diffraction revealed a polycrystalline nature with a monoclinic crystal structure for all samples. Optical characterization using UV-Visible-NIR spectrophotometry indicated high absorbance in the visible region for the films.

Citation

Djamel ALLALI , Rabie AMARI , AMMAR Boukhari , ELHADJ Benrezgua , Chouia Rabah, ,(2024-05-06), Study of Structural and Optical Properties of Copper Oxide Thin Films Prepared by Sol–Gel Spin–Coating Method,Le 2ème colloque national de chimie (CNC2@2024) 6 - 7 mai 2024,Msila

This study investigates copper oxide thin films synthesized via the sol-gel method and deposited onto glass substrates using spin coating. The aim was to enhance their properties for photovoltaic applications through optimization of annealing temperature and precursor solution molar concentration. We examined the effects of annealing temperature on the structural and optical properties [1, 2] of the films. Notably, films treated at 450°C exhibited increased absorbance. Subsequently, employing this optimized temperature, CuO thin films of varying molar concentrations were deposited under the same conditions. Structural analysis via X-ray diffraction revealed a polycrystalline nature with a monoclinic crystal structure for all samples. Optical characterization using UV-Visible-NIR spectrophotometry indicated high absorbance in the visible region for the films.

Citation

Rabie AMARI , ,(2024-05-06), Study of Structural and Optical Properties of Copper Oxide Thin Films Prepared by Sol–Gel Spin–Coating Method,Le 2ème colloque national de chimie (CNC2@2024),Département de Chimie, Faculté des sciences,Université Mohamed Boudiaf - M’sila

First-principles calculations employing the density functional theory full-potential (linearized) augmented planewave plus local orbitals (FP-(L)/APW + lo) method were conducted to investigate the structural, electronic and optical characteristics of silver-based ternary oxides XAgO (X = Li, Na, K, and Rb). The GGA-PBEsol and TB-mBJ functionals were employed to describe the exchange-correlation potential. The optimized lattice parameters and atomic positions obtained from the calculations exhibit good agreement with both theoretical predictions and experimental measurements. Various exchange-correlation functionals were employed to evaluate the electronic properties, revealing that the newly developed Tran–Blaha modified Becke–Johnson functional yields a significant improvement in the band gap value. All XAgO compounds under consideration are categorized as semiconductor materials where the band gap value decreases as the atomic size of the X element increases. The study also explored the total and site-projected l-decomposed densities of states. Additionally, the complex dielectric function, refractive index, extinction coefficient, reflectivity, and loss function spectra were calculated for the incident radiation polarized parallel to both the [100] and [001] crystalline directions. The interband transitions that contribute effectively to the observed peaks in the imaginary part of the dielectric function were identified.

Citation

Rabie AMARI , , (2024-03-01), A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb), Computational Condensed Matter, Vol:38, Issue:1, pages:e00876, Elsevier

In this study, 7% manganese-doped zinc oxide (MZO) thin films with varying low thicknesses were synthesized using the spin coating method. The structural, optical, and morphological properties of MZO films with different film thickness, were systematically investigated. The crystallite structure, superficial morphology, and optical characteristics were analyzed using X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), and ultraviolet– visible spectroscopy (UV-Vis). Structural analysis confirmed that all films exhibit a hexagonal wurtzite phase with a pronounced peak along the c-axis, and slight variation in low thickness significantly affected the structural parameters. The surface morphology demonstrated good uniformity, characterized by rounded grain shapes in the plane, while surface roughness was found to be increased with increasing film thickness. Optical analysis revealed that as the number of coatings increased, both transmittance and band gap energy decreased, accompanied by a redshift in the absorption edge across all samples

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Rabie AMARI , ,(2024-02-13), Exploring The Structural, Optical, and Photoluminescence properties of Mn1-xZnOx Thin Films Deposited by Sol-Gel Spin Coating Technique,THE “2 ND NATIONAL CONFERENCE ON MATERIALS, ENERGY & ENVIRONMENT “,DEPARTMENT OF INDUSTRIAL CHEMISTRY, FACULTY OF SCIENCES AND TECHNOLOGIES, UNIVERSITY MOHAMED KHIDER BISKRA

First-principles calculations employing the density functional theory full-potential (linearized) augmented planewave plus local orbitals (FP-(L)/APW + lo) method were conducted to investigate the structural, electronic and optical characteristics of silver-based ternary oxides XAgO (X = Li, Na, K, and Rb). The GGA-PBEsol and TB-mBJ functionals were employed to describe the exchange-correlation potential. The optimized lattice parameters and atomic positions obtained from the calculations exhibit good agreement with both theoretical predictions and experimental measurements. Various exchange-correlation functionals were employed to evaluate the electronic properties, revealing that the newly developed Tran–Blaha modified Becke–Johnson functional yields a significant improvement in the band gap value. All XAgO compounds under consideration are categorized as semiconductor materials where the band gap value decreases as the atomic size of the X element increases. The study also explored the total and site-projected l-decomposed densities of states. Additionally, the complex dielectric function, refractive index, extinction coefficient, reflectivity, and loss function spectra were calculated for the incident radiation polarized parallel to both the [100] and [001] crystalline directions. The interband transitions that contribute effectively to the observed peaks in the imaginary part of the dielectric function were identified.

Citation

Rabie AMARI , , (2023-12-30), A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb), Computational Condensed Matter, Vol:38, Issue:, pages:e00876, Elsevier

ZnO and Ag-doped ZnO nanoparticles have been successfully produced using the co-precipitation method. Literature studies show that Ag doping into ZnO matrix can enhance its various properties [1, 2]. Zinc acetate dihydrate [Zn (CH3COO)2 2H2O], silver nitrate [AgNO3] and sodium hydroxide solution [NaOH] were used as precursors. To obtain a homogeneous solution, stoichiometric amount of zinc and nickel acetate were dissolved in methanol, and then stirred continuously on a magnetic stirrer at room temperature. To raise the pH of the obtained solution to ~9, a small amount of sodium hydroxide solution [NaOH] was added drop by drop. The obtained solution is then stirred again until the liquid solution turns into a gel. Then, the beaker was placed on a hot plate at 500°C for 1h. The structural, morphological, electronic, optical, and vibrational properties were examined. The analysis confirmed that all nanoparticles possessed a hexagonal wurtzite crystalline structure, with particle size being influenced by the presence of Ag. The particles exhibited a preference for orientation along the (002) axis. The shift in peak positions towards higher angles suggested that the Ag might replace Zn ions in the ZnO lattice. The surface structure of the nanoparticles displayed a combination of spherical and hexagonal shapes.

Citation

Rabie AMARI , ,(2023-12-20), Study of Structural, Electronic and Optical Properties of Ag Doped ZnO Nanoparticles by Co-precipitation Method,The first National Conference on Matter Sciences: NCSM2023,DJELFA, ALGERIA

Pure and Mn-doped zinc oxide thin films at contents x =10% were synthesized by sol–gel spin coating process and investigated using various techniques. both samples have a wurtzite hexagonal phase, which wasn’t altered and getting relaxed by Mn-doping (Fig.1). The grain size decreased with 10% Mn doping (Table 1) while maintaining its growth mode The intensity of the (002) diffraction peak surpasses that of the other peaks, suggesting a preferential growth orientation along the c-axis owing to its minimal surface free energy among the (002) planes[1, 2], in addition, the results indicate a deterioration in the crystallinity of the ZnO film due to Mn incorporation". From fig.2 the transparency of films was decreased in the visible region and the average transmittance of Zn1-xMnxO films with Mn doping content x=0, and 10 %, are 93 and 54% in the visible range, respectively. The Eg values of MZO films (fig.3) with Mn doping content x=0.00, and 0.01, are 3.27, and 3.18 eV, respectively. illustrates the PL spectra of ZnO and MZO thin films (Fig.4), at the excitation wavelength of 386 nm (3.21 eV). Several emission bands, including one violet emission (defect) at 411 nm (~3.01 eV), two blue emissions at 438/475 nm (~2.83/~2.61 eV), and weak green emission at 525 nm (~2.36 eV), have been observed [3, 4].

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Rabie AMARI , ,(2023-12-20), Structural, optical and photoluminescence Properties of pure ZnO and Mn-Doped ZnO Thin Films Grown by Sol-Gel Spin Coating Deposition.,The first National Conference on Matter Sciences: NCSM2023,DJELFA, ALGERIA

In this work, the Cambridge Serial Total Energy Package CASTEP within Density Functional Theory (DFT) is used to study the structural and electrical properties of cubic silver based perovskite AgXCl3 (X= Be; space group pm-3m (221)). The structural investigation reveals the stability of these compounds. The band structure and density of states indicates the semiconducting nature of the compound.The study reveals the potential as candidates for optoelectronic devices.

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Rabie AMARI , ,(2023-12-02), Structural and electrical properties of AgBeCl3 Perovskites: DFT based First-principles calculations,THE 1ST NATIONAL CONFERENCE ON PHYSICS AND IT’S APPLICATIONS,ENS-BOUSAADA

In this study, we conducted an ab initio investigation of the structural, electronic and optical properties of AgBaBr3 Ag-based halide perovskites. using the full-potential linearized augmented plane-wave (FP-LAPW+lo) method basis set as implemented in the WIEN2k code .Calculated structural parameters, including the lattice constants (a), bulk modulus (B) and its pressure derivative (B'), for the considered compounds using both the local density (LDA) and generalized gradient approximations (GGA–PBEsol) are consistent with the available data in the scientific literature. To calculate the electronic properties, the exchange-correlation potential is treated with various functionals, and we find that the newly developed Tran–Blaha-modified Becke–Johnson (TB-mBJ) functional significantly improves the band gap. Band structure, total and site-projected l-decomposed densities of states, charge-carrier effective masses, charge transfers and charge density distribution maps were obtained; analyzed and compared with the available theoretical data. The frequency-dependent complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and electron energy loss function spectra were calculated. The origins of the peaks and structures in the optical spectra are determined in terms of the calculated energy band structures.

Citation

Rabie AMARI , ,(2023-12-02), Electronic and optical properties of of AgBaBr3 Perovskites: An ab initio study with the Tran–Blaha-modified Becke–Johnson density functional,THE 1ST NATIONAL CONFERENCE ON PHYSICS AND IT’S APPLICATIONS,ENS-BOUSAADA

In this work, the Cambridge Serial Total Energy Package CASTEP within Density Functional Theory (DFT) is used to study the structural and electronic properties of cubic silver based perovskite AgXCl3 (X= Be; space group pm-3m (221)). The structural investigation reveals the stability of these compounds. The band structure and density of states indicates the semiconducting nature of the compound.The study reveals the potential as candidates for optoelectronic devices.

Citation

AMMAR Boukhari , Rabie AMARI , Djamel ALLALI , Bahri DEGHFEL , ,(2023-12-02), Structural and electronic properties of AgBeCl3 Perovskites: DFT based First-principles calculations,THE 1ST NATIONAL CONFERENCE ON PHYSICS AND IT’S APPLICATIONS,BOUSAADA

The study successfully produced ZnO and ZnO nanoparticles doped with transition metals (TMZO-NPs) using the coprecipitation method. Various properties of these nanoparticles were examined, including their structure, morphology, electronic behavior, optical characteristics, vibrations, and photocatalytic abilities. The analysis confirmed that all nanoparticles possessed a hexagonal wurtzite crystalline structure, with particle size being influenced by the presence of transition metals (Al, Ag, Cu, Mn). The particles exhibited a preference for orientation along the (002) axis. The shift in peak positions towards higher angles suggested that the TM might replace Zn ions in the ZnO lattice. The surface structure of the nanoparticles displayed a combination of spherical and hexagonal shapes. Further analysis identified important bands related to the stretching modes of TM-O and Zn–O bonds. The absorption properties and edges were also affected by the presence of TM. In the degradation study, both pure ZnO and TMZO-NPs were tested for their ability to break down methylene blue (MB) under UV light exposure for 90 min. Among the nanoparticles, Al-doped ZnO (AlZO-NPs) demonstrated the highest degradation efficiency, achieving 97.14% removal of MB within the given exposure time. The photocatalytic process followed a pseudo-first-order kinetics, indicating a strong correlation. This suggests that AlZO-NPs hold promise as a material for use in photocatalytic applications.

Citation

Rabie AMARI , , (2023-11-09), Coprecipitation synthesis of transition metal (Al, Mn, Cu, Ag) doped zinc oxide nanopowders: characterization, photocatalytic test, and comparison study, Journal of the Australian Ceramic Society, Vol:2023, Issue:, pages:1-10, Springer

The present research utilizes ab initio computations to examine the thermodynamic, structural, and elastic characteristics of XAgO ternary oxides, where X signifies Li, Na, K, and Rb.The GGA-PBE and GGA-WC functionals were used to calculate the ground-state lattice parameters and atomic position coordinates of the title materials. The calculated results were in good agreement with both experimental measurements and theoretical predictions. This suggests that the GGA-PBE and GGA-WC functionals are accurate for describing the structural properties of the material under study.This study offers computational predictions for the elastic properties of monocrystalline structures and polycrystalline aggregates of XAgO compounds. These predictions encompass various key parameters, including single-crystal elastic constants, Young's modulus, bulk modulus, Lame coefficients, Poisson's ratio, shear modulus, and Debye temperature. Additionally, the quasi-harmonic Debye approximation is utilized to explore the temperature-dependent behavior of bulk modulus, Debye temperature, volume thermal expansion coefficient, and isobaric and isochoric heat capacities over an extensive temperature range, while maintaining constant pressures. The results obtained from this model are found to be highly successful in accurately predicting the behavior of these properties.

Citation

Djamel ALLALI , Rabie AMARI , AMMAR Boukhari , Bahri DEGHFEL , SABER SAAD ESSAOUD , Abdelmadjid Bouhemadou, Saad Bin-Omran, Missoum Radjai, Rabah Khenata, Yarub Al-Douri, , (2023-10-04), Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb), Physica Scripta, Vol:98, Issue:11, pages:115905, IOPscience

The present research utilizes ab initio computations to examine the thermodynamic, structural, and elastic characteristics of XAgO ternary oxides, where X signifies Li, Na, K, and Rb.The GGA-PBE and GGA-WCfunctionals were used to calculate the ground-state lattice parameters and atomic position coordinates of the title materials. The calculated results were in good agreement with both experimental measurements and theoretical predictions. This suggests that the GGA-PBE and GGAWCfunctionals are accurate for describing the structural properties of the material under study.This study offers computational predictions for the elastic properties of monocrystalline structures and polycrystalline aggregates of XAgO compounds. These predictions encompass various key parameters, including single-crystal elastic constants, Young’s modulus, bulk modulus, Lame coefficients, Poisson’s ratio, shear modulus, and Debye temperature. Additionally, the quasi-harmonic Debye approximation is utilized to explore the temperature-dependent behavior of bulk modulus, Debye temperature, volume thermal expansion coefficient, and isobaric and isochoric heat capacities over an extensive temperature range, while maintaining constant pressures. The results obtained from this model are found to be highly successful in accurately predicting the behavior of these properties.

Citation

Djamel ALLALI , AMMAR Boukhari , Rabie AMARI , Bahri DEGHFEL , SABER SAAD ESSAOUD , Bouhemadou Abdelmadjid, , (2023-10-04), Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb), Physica scripta, Vol:98, Issue:, pages:115905, IOPscience

The present research utilizes ab initio computations to examine the thermodynamic, structural, and elastic characteristics of XAgO ternary oxides, where X signifies Li, Na, K, and Rb.The GGA-PBE and GGA-WC functionals were used to calculate the ground-state lattice parameters and atomic position coordinates of the title materials. The calculated results were in good agreement with both experimental measurements and theoretical predictions. This suggests that the GGA-PBE and GGAWC functionals are accurate for describing the structural properties of the material under study.This study offers computational predictions for the elastic properties of monocrystalline structures and polycrystalline aggregates of XAgO compounds. These predictions encompass various key parameters, including single-crystal elastic constants, Young’s modulus, bulk modulus, Lame coefficients, Poisson’s ratio, shear modulus, and Debye temperature. Additionally, the quasi-harmonic Debye approximation is utilized to explore the temperature-dependent behavior of bulk modulus, Debye temperature, volume thermal expansion coefficient, and isobaric and isochoric heat capacities over an extensive temperature range, while maintaining constant pressures. The results obtained from this model are found to be highly successful in accurately predicting the behavior of these properties.

Citation

Rabie AMARI , , (2023-09-08), Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb), Physica Scripta, Vol:98, Issue:11, pages:115905, IOP Publishing Ltd

In this study, we conducted an ab initio investigation of the structural, electronic and optical properties of AgCaBr3 and AgSrBr3 Calcium-based halide perovskites. using the full-potential linearized augmented plane-wave (FP-LAPW+lo) method [1] basis set as implemented in the WIEN2k code [2].Calculated structural parameters, including the lattice constants (a), bulk modulus (B) and its pressure derivative (B'), for the considered compounds using both the local density (LDA) [3] and generalized gradient approximations (GGA–PBEsol) [4] are consistent with the available data in the scientific literature. To calculate the electronic properties, the exchange-correlation potential is treated with various functionals, and we find that the newly developed Tran–Blaha-modified Becke–Johnson (TB-mBJ) [5–7] functional significantly improves the band gap. Band structure, total and site-

Citation

Rabie AMARI , ,(2023-08-16), Electronic and optical properties of AgXBr3 (X=Ca and Sr) perovskites: An ab initio study with the Tran-Blaha- modified Becke- Johnson density functional,11th International Conference "Nanotechnologies and Nanomaterials" NANO-2023,Bukovel, Ukraine

In the present study, transition metal Al-doped ZnO nanoparticles (TM-ZN NPs) were synthesized via the chemical co-precipitation method. The structural, morphological, electronic, optical, vibrational as well as the photocatalytic properties of the elaborated TMZO-NPs, are then investigated. Hexagonal wurtzite crystallinity of all elaborated NPs is confirmed by the phase analysis and particle size is found to be affected by TM doping. XRD peak shows that all samples prefer orientation along (002) axis and TM (Al) may substitute ZnO structure as the peaks shift toward higher angles. The surface morphology of all samples exhibits mixture of spheroid-like and hexagon-like shaped structures. FTIR analyses are carried out to identify the important bands attributed to TM-O and Zn-O stretching vibration modes. The absorption intensity and edge are found affected by adding TM dopant. Degradation by pure ZnO and TMZO NPs of the methylene blue is investigated after 90 min UV light exposure. TM dopant affects the degradation of MB dye, where a high percentage (97.14%) being achieved after reasonable time of exposure (90 min) under UV light for Aluminum doped ZnO nanoparticles (AlZO NPs).

Citation

Rabie AMARI , ELHADJ Benrezgua , Bahri DEGHFEL , AMMAR Boukhari , Djamel ALLALI , Siassi A, ,(2023-08-16), Studies on photocatalytic performance applications of undoped and Al-doped ZnO nanoparticles,NANO-2023,Bukovel, UKRAINE

In this study, we conducted an ab initio investigation of the structural, electronic and optical properties of AgCaBr3 and AgSrBr3 Calcium-based halide perovskites. using the full-potential linearized augmented plane-wave (FP-LAPW+lo) method [1] basis set as implemented in the WIEN2k code [2].Calculated structural parameters, including the lattice constants (a), bulk modulus (B) and its pressure derivative (B'), for the considered compounds using both the local density (LDA) [3] and generalized gradient approximations (GGA–PBEsol) [4] are consistent with the available data in the scientific literature. To calculate the electronic properties, the exchange-correlation potential is treated with various functionals, and we find that the newly developed Tran–Blaha-modified Becke–Johnson (TB-mBJ) [5–7] functional significantly improves the band gap. Band structure, total and site-projected l-decomposed densities of states, charge-carrier effective masses, charge transfers and charge density distribution maps were obtained; analyzed and compared with the available theoretical data. The frequency-dependent complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and electron energy loss function spectra were calculated. The origins of the peaks and structures in the optical spectra are determined in terms of the calculated energy band structures.

Citation

Djamel ALLALI , Rabie AMARI , Bahri DEGHFEL , AMMAR Boukhari , ,(2023-08-16), Electronic and optical properties of of AgXBr3 (X = Ca and Sr) Perovskites: An ab initio study with the Tran–Blaha-modified Becke–Johnson density functional,NANO-2023,Bukovel, UKRAINE

In the present study, transition metal Al-doped ZnO nanoparticles (TM-ZN NPs) were synthesized via the chemical co-precipitation method. The structural, morphological, electronic, optical, vibrational as well as the photocatalytic properties of the elaborated TMZO-NPs, are then investigated. Hexagonal wurtzite crystallinity of all elaborated NPs is confirmed by the phase analysis and particle size is found to be affected by TM doping. XRD peak shows that all samples prefer orientation along (002) axis and TM (Al) may substitute ZnO structure as the peaks shift toward higher angles. The surface morphology of all samples exhibits mixture of spheroid-like and hexagon-like shaped structures. FTIR analyses are carried out to identify the important bands attributed to TM-O and Zn-O stretching vibration modes. The absorption intensity and edge are found affected by adding TM dopant. Degradation by pure ZnO and TMZO NPs of the methylene blue is investigated after 90 min UV light exposure. TM dopant affects the degradation of MB dye, where a high percentage (97.14%) being achieved after reasonable time of exposure (90 min) under UV light for Aluminum doped ZnO nanoparticles (AlZO NPs).

Citation

Rabie AMARI , ,(2023-08-16), Studies on photocatalytic performance applications of undoped and Al-doped ZnO nanoparticles,11th International Conference "Nanotechnologies and Nanomaterials" NANO-2023,Bukovel, Ukraine

In this work, the Cambridge Serial Total Energy Package CASTEP within Density Functional Theory (DFT) is used to study the structural and electrical properties of cubic silver based perovskite AgXCl3 (X= Br; F), space group pm-3m (221). The structural investigation reveals the stability of these compounds. The band structure and density of states indicates the semiconducting nature of the compound.The study reveals the potential as candidates for optoelectronic devices.

Citation

Rabie AMARI , ,(2023-06-15), AN AB INITIO STUDY OF THE STRUCTURAL, ELASTIC, ELECTRONIC AND OPTICAL PROPERTIES OF AgCaX3 (X = Br, and F) PEROVSKITES,the 4Th. INTERNATIONAL MEDITERRANEAN CONGRESS,Nicosia, CUPRUS

In this Study, pure and Ni-doped ZnO nanoparticles (NPs) with concentration of Ni (3.12%) were successfully prepared by using co-precipitation method [1]. Among TM, nickel is very significant element which has a similar ionic radius as that of Zn. Literature studies show that Ni doping into ZnO matrix can enhance its various properties [2, 3]. Zinc acetate dihydrate [Zn (CH3COO)2 2H2O], nickel acetate dihydrate [Ni (CH3COO)2 2H2O] and sodium hydroxide solution [NaOH] were used as precursors. For getting homogeneous solution, stoichiometric amount of zinc and nickel acetate were dissolved in methanol, after stirred continuously on a magnetic stirrer at room temperature. For raising the pH of the obtained solution to ~9, small amount of sodium hydroxide solution [NaOH] was added drop by drop. The precursor solution is then stirred again until the liquid solution turns into a gel. After gel formation, the beaker was transferred on the hot plate at 500°C for 1h. The obtained sample yield in the form of loose powder was then finely grounded by agate mortar and pestle. The prepared samples in powder form were characterized by X-ray diffraction spectroscopy (XRD), Scanning Electron Microscopy (SEM), Ultraviolet– visible spectroscopy (UV-Vis), Photoluminescence (PL) and Fourier transform infrared spectroscopy (FTIR). The obtained results have been discussed and compared with those from other sources whatever possible.

Citation

Rabie AMARI , ,(2022-08-25), Investigation of Ni Doping on the Structural, Luminescence, Optical and Electronic Properties of ZnO Nanopowders,10th International Conference "Nanotechnologies and Nanomaterials" NANO-2022,Lviv, Ukraine

Nanoparticles (NPs) synthesized by the co-precipitation technique show many attractive properties such as small particle size, high crystallinity, high average pore diameter and high specific surface area. However, numerous reports show that some characteristics of the Ni-doped ZnO (NZO) NPs remain controversial such as optical bandgap (Eg), surface morphology and defect level. In this study, pure ZnO and NZO NPs at different Ni contents (x) were successfully prepared using the co-precipitation method. Phase analysis confirms the hexagonal wurtzite crystallinity of the samples. XRD peak shows that the Ni may substituted ZnO structure as the peaks shift toward higher angles with increasing x. Meanwhile, the formation of NiO secondary phases was significant at 12.50% Ni content. Densely packed spherical shaped structures with nanoparticle agglomeration are observed at low x, while some nanorod shaped structures appear at higher x. The stretching vibrations of the Zn–O bond are observed in the NZO NPs. The absorption edge shifts to higher wavelengths with the increase in x. This study provides consistent results in the phase analysis, morphology and structural parameters. The decrease in Eg agrees with the photoluminescence measurements. The emission spectra confirm the presence of interstitial zinc and singly ionized oxygen vacancies

Citation

Rabie AMARI , , (2022), Ni doping effect on the electronic, structural and optical properties of ZnO nanoparticles prepared by Co-precipitation route, Optical Materials, Vol:128, Issue:112398, pages:7, Elsevier

The materials properties of quaternary diamond-like Li2CaGeO4 have been studied. The computations are used through the full-potential linearized augmented plane wave method within the local orbitals and ultra-soft pseudo-potentials. Calculated structural parameters are found to be accordant with those of experiment. The elastic anisotropy of the crystal under focus is visualized and discussed. The calculated elastic constants Cij can permit the determination of the macroscopic mechanical parameters of the material under focus. The low-values of bulk modulus and shear modulus indicate that the material under focus should be a soft material. The higher is the value of the Young’s modulus, the stiffer is the material of interest. The material under study is found to be an H→Г indirect band gap semiconductor. The main contributions are due to the Li-p and Li-s orbitals. By increasing the temperature results in a slight decrease of the dielectric constant. The authors findings regarding the electronic and optical spectra reveal that the candidates of interest can be a promising materials in optoelectronic devices for visible and ultraviolet domains.

Citation

Rabie AMARI , , (2022), Study on quaternary diamond-like Li2CaGeO4 properties for optoelectronic applications, Computational Condensed Matter, Vol:30, Issue:646, pages:7, Elsevier

Some efforts have been made on Cu-doped ZnO (CZO) structures to study the electronic, structural, magnetic and optical properties from first-principles calculations by different computer codes. This is very interesting to review in detail about CZO structures. A summary of the convergence criteria of geometry optimization for CZO structures from the literature survey (2010–2021) is tabulated and discussed. The impact of the Hubbard-U scheme in the exchange-correlation functional on the standard Density Functional Theory (DFT) miscalculation for CZO properties is comprehensively reviewed. The inclusion of Ud-Zn, Ud-Cu and Up-O all to gather leads to a correct energy band gap, and exhibits a slight effect on the lattice constant. The values of Ud-Zn, Ud-Cu and Up-O have a considerable impact on the intensity and position of the main peaks of the imaginary part. The magnetic phase of the CZO structure is found to be influenced by both Ud,Zn and Ud,Cu. More attention is paid to the influence of Cu doping content on CZO properties, including electronic, structural, optical and magnetic properties. The magnetic moment mainly comes from Cu ions with little contribution from O ions. Ferromagnetic (FM) spin ordering of Cu ions are suggested to be mediated by the holes induced in p-d hybridization. Finally, some perspectives for future studies are discussed as well

Citation

Rabie AMARI , , (2022), A review on DFT + U scheme for structural, electronic, optical and magnetic properties of copper doped ZnO wurtzite structure, Materials Today Communications, Vol:31, Issue:103306, pages:10, Elsevier

In this work, pure and Ni-doped ZnO nanoparticles (NPs) with concentration of Ni (6.25%) were successfully prepared by using co-precipitation method [1]. Among TM, nickel is very significant element which has a similar ionic radius as that of Zn. Literature studies show that Ni doping into ZnO matrix can enhance its various properties [2, 3]. Zinc acetate dihydrate [Zn (CH3COO)2 2H2O], nickel acetate dihydrate [Ni (CH3COO)2 2H2O] and sodium hydroxide solution [NaOH] were used as precursors. For getting homogeneous solution, stoichiometric amount of zinc and nickel acetate were dissolved in methanol, after stirred continuously on a magnetic stirrer at room temperature. For raising the pH of the obtained solution to ~9, small amount of sodium hydroxide solution [NaOH] was added drop by drop. The precursor solution is then stirred again until the liquid solution turns into a gel. After gel formation, the beaker was transferred on the hot plate at 500°C for 1h. The obtained sample yield in the form of loose powder was then finely grounded by agate mortar and pestle. The prepared samples in powder form were characterized by X-ray diffraction spectroscopy (XRD), Scanning Electron Microscopy (SEM), Ultraviolet–visible spectroscopy (UV-Vis), Photoluminescence (PL) and Fourier transform infrared spectroscopy (FTIR). The obtained results have been discussed and compared with those from other sources whatever possible.

Citation

Rabie AMARI , ,(2022), Studies on structural, morphological, optical, luminescence and electronic properties of Ni-doped ZnO nanopowder by coprecipitation method,1st International conference on Chemical matters and environment preservation IC-CMEP’22,Ouargla, ALGERIA

In this work, 8.5% Cu-doped ZnO thin film was fabricated on glass substrate using sol–gel spin coating method, in order to investigate the structural, optical and morphological properties. XRD result exhibited that the deposited thin film has a hexagonal wurtzite structure with a preferential orientation along the (0 0 2) c-axis orientation. The grain size, lattice constants, FWHM and strain of the film were calculated. To characterize the electronic and optical properties, UV-Vis spectra were used. The results indicate that the average transmittance is 74.68% in the visible range. The optical band gap energy was found to be 3.317 eV. The surface morphology showed a mixer of spheroid-like and rod-like nanoparticles (granules) randomly distributed

Citation

Rabie AMARI , ,(2022), Structural, morphological and optical properties of Cu-doped ZnO thin films prepared by Sol-Gel spin coating method,1st International conference on Chemical matters and environment preservation IC-CMEP’22,Ouargla, ALGERIA

We report ab initio density functional theory calculations of the structural, electronic and optical properties of Ag-based ternary oxides XAgO (X= Li and Na) using the full-potential linearized augmented plane-wave (FP-LAPW+lo) method [1] basis set as implemented in the WIEN2k code [2]. Calculated structural parameters, including the two lattice constants, (a) and (c), three internal coordinates, yX, xAg, and xO, bulk modulus (B) and its pressure derivative (B'), for the considered compounds using both the local density (LDA) [3] and generalized gradient approximations (GGA–PBEsol) [4] are consistent with the available data in the scientific literature. To calculate the electronic properties, the exchangecorrelation potential is treated with various functionals, and we find that the newly developed Tran–Blaha-modified Becke–Johnson (TB-mBJ) [5–7] functional significantly improves the band gap. Band structure, total and site-projected l-decomposed densities of states, charge-carrier effective masses, charge transfers and charge density distribution maps were obtained; analyzed and compared with the available theoretical data. The frequency-dependent complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and electron energy loss function spectra were calculated with an incident radiation polarized parallel to both [100] and [001] crystalline directions. The origins of the peaks and structures in the optical spectra are determined in terms of the calculated energy band structures

Citation

Rabie AMARI , ,(2022), Electronic and optical properties of Ag-based oxides XAgO (X= Li and Na): An ab initio study with the Tran–Blaha-modified Becke– Johnson density functional,1st International conference on Chemical matters and environment preservation IC-CMEP’22,Ouargla, ALGERIA

In this study, 10.8% Cu-doped ZnO thin film was deposited on glass substrate using sol–gel spin coating technique, in order to investigate the structural, optical and morphological properties. XRD result exhibited that the deposited thin film has a hexagonal wurtzite structure with a preferential orientation along the (0 0 2) c-axis orientation. The grain size, lattice constants, FWHM and strain of the film were calculated. To characterize the electronic and optical properties, UV-Vis spectra were used. The results indicate that the average transmittance is 80% in the visible range. The optical band gap energy was found to be 3.25 eV. The surface morphology showed a mixer of spheroid-like and rod-like nanoparticles (granules) randomly distributed.

Citation

Rabie AMARI , ,(2022), Structural, Optical and Morphological properties of 10.8% CuDoped ZnO Thin Films,The first National Seminar on Green Chemistry and Natural Products "NGCNP2022 ",El Oued, Algeria

the present work studied the structural and luminescence properties of 10% Mn-doped ZnO thin film fabricated on glass substrate usinge by sol-gel spin coathing methode.

Citation

Rabie AMARI , ,(2022), Structural, electronic, morphological and luminescence properties of 10% Mn-Doped ZnO Thin Films,The first National Seminar on Green Chemistry and Natural Products "NGCNP2022 ",El Oued, Algeria

The first-principles method based on DFT with semiempirical Hubbard U scheme was applied to calculate the structural, elastic, electronic, and optical properties of ZnO wurtzite material. The effective Hubbard U values of 5.5 eV and 8 eV were used for Zn 3d and O 2p states, respectively. Electronic band structures and their corresponding total and partial density of states diagram were calculated. The optimized lattice parameters were a=b= 3,234 Å and c= 5,201 Å. The elastic stiffness constants of ZnO crystals were estimated from the optimized structure. The obtained band gap was found 3.38 eV. The frequency-dependent complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and electron energy loss function spectra were also calculated and discussed.

Citation

Rabie AMARI , ,(2022), Structural, electronic, optical and elastic properties of pure ZnO material using first-principles calculation,The first National Seminar on Green Chemistry and Natural Products "NGCNP2022 ",El Oued, Algeria

Zn0.875Al0.125O nanoparticles are fabricated by a co-precipitation technique using zinc acetate dehydrate [Zn(CH3COO)2·2H2O] and aluminum nitrate nonahydrate(Al(NO3)39(H2O) as a starting material and doping source. X-ray diffraction, ultraviolet-visible spectroscopy and photoluminescence spectroscopy are employed to investigate the effect of Al doping on the structural, electronic and optical properties of ZnO nanoparticles. The obtained results are compared with those using first-principles calculation based on density functional theory (DFT) with local density approximation (LDA) plus Hubbard U (DFT–LDA+U) method. This latter represents the theoretical framework to deal with strongly correlated materials to predicted successfully the electronic properties of such materials.

Citation

Rabie AMARI , ,(2022), Theoretical and experimental study of structural, electronic and optical properties of Al doped ZnO nanoparticles by co-precipitation method,1st International Conference on Materials Sciences and Technology (MatScience-2022),Khenchela, Algeria

Ab initio full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L)APW+lo) structural, electronic, magnetic and optical properties of MgFe2O4 compound. The calculated equilibrium structural parameters using both the local density approximation and the generalized gradient approximation are well consistent with the available theoretical and experimental data in the literature. Furthermore, band structure calculations demonstrate that MgFe2O4 compound exhibits large band gaps in both spins configurations with large magnetic moment. Energetically, Ferrite nickel favors the inverse spinel phase in which Fe and Mg cations in either octahedral or tetrahedral sites adopt the high spin configuration. We found that energy of the normal spinel is higher than that of the inverse spinel confirming that inverse spinel is the most stable structure of MgFe2O4 compound. The optical behavior of MgFe2O4 compound is characterized by calculating the real and imaginary part of the dielectric function, the absorption coefficients, the refractive index, the optical conductivity and the energy loss. Optimizing structural, electronic, magnetic and optical properties of this novel compound is crucial for exploring and utilizing it for modern device applications. Keywords:

Citation

Rabie AMARI , ,(2022), Electronic structure, magnetic and optic properties of spinel compound MgFe2O4,Materials Sciences And Technology, (MatScience-2022),Khenchela, Algeria

Structural parameters, elastic constants and thermodynamic properties of the tetragonal ternary Ag-based oxides KAgO and RbAgO are investigated theoretically for the first time using the plane-wave ultra-soft pseudopotential method based on the density functional theory. The optimized lattice parameters and atomic positions agree well with the available theoretical and experimental counterparts. Pressure dependence of the structural parameters is also explored. Pressure dependences of the single-crystal elastic constants Cij for KAgO and RbAgO are explored. The elastic wave velocities propagating along the principal crystallographic directions are numerically estimated. The elastic anisotropy is estimated and further illustrated by 3Ddirection-dependent of the Young’s modulus. A set of some macroscopic elastic moduli, including the bulk, Young’s and shear moduli, Poisson’s coefficient, average elastic wave velocities and Debye temperature, were calculated for polycrystalline KAgO and RbAgO from the Cij via the Voigt-Reuss-Hill approximations. Through the quasiharmonic Debye model, which takes into account the phonon effects, the temperature and pressure dependencies of the bulk modulus, unit cell volume, volume thermal expansion coefficient, Debye temperature and volume constant and pressure constant heat capacities of KAgO and RbAgO are explored systematically in the ranges of 0–20 GPa and 0–1200 K.

Citation

Rabie AMARI , ,(2022), A first principles investigation on the structural, elastic and thermodynamic properties of Ag-based oxides KAgO and RbAgO as a function of pressure,1st International Conference on Renewable Materials and Energies ICRME2022,OUARGLA-ALGERIA

Zn0.875Al0.125O nanoparticles are fabricated by a co-precipitation technique using zinc acetate dehydrate [Zn(CH3COO)2•2H2O] and aluminum nitrate nonahydrate(Al(NO3)39(H2O) as a starting material and doping source. X-ray diffraction, ultraviolet-visible spectroscopy and photoluminescence spectroscopy are employed to investigate the effect of Al doping on the structural, electronic and optical properties of ZnO nanoparticles. The obtained results are compared with those using first-principles calculation based on density functional theory (DFT) with local density approximation (LDA) plus Hubbard U (DFT–LDA+U) method. This latter represents the theoretical framework to deal with strongly correlated materials to predicted successfully the electronic properties of such materials.

Citation

Djamel ALLALI , Rabie AMARI , Bahri DEGHFEL , ,(2022), Electronic, structural, magnetic and optical properties of of spinel compound MgFe2O4,10th International Conference on Materials Sciences And Technology, (MatScience-2022),khenchela, Algeria

We report ab initio density functional theory calculations of the structural, electronic and optical properties of Ag-based ternary oxides XAgO (X= Li and Na) using the full-potential linearized augmented plane-wave (FP-LAPW+lo) method [1] basis set as implemented in the WIEN2k code [2]. Calculated structural parameters, including the two lattice constants, (a) and (c), three internal coordinates, yX, xAg, and xO, bulk modulus (B) and its pressure derivative (B'), for the considered compounds using both the local density (LDA) [3] and generalized gradient approximations (GGA–PBEsol) [4] are consistent with the available data in the scientific literature. To calculate the electronic properties, the exchangecorrelation potential is treated with various functionals, and we find that the newly developed Tran–Blaha-modified Becke–Johnson (TB-mBJ) [5–7] functional significantly improves the band gap. Band structure, total and site-projected l-decomposed densities of states, charge-carrier effective masses, charge transfers and charge density distribution maps were obtained; analyzed and compared with the available theoretical data. The frequency-dependent complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and electron energy loss function spectra were calculated with an incident radiation polarized parallel to both [100] and [001] crystalline directions. The origins of the peaks and structures in the optical spectra are determined in terms of the calculated energy band structures

Citation

Djamel ALLALI , AMMAR Boukhari , Rabie AMARI , Fares ZERARGA, Abdelmadjid BOUHEMADOU, Khadidja BOUDIAF, ,(2022), Electronic and optical properties of Ag-based oxides XAgO (X= Li and Na): An ab initio study with the Tran–Blahamodified Becke–Johnson density functional,1st international conference on chemical matters and environment preservation IC-CMEP’22,Ouargla, Algeria

Structural parameters, elastic constants and thermodynamic properties of the tetragonal ternary Ag-based oxides LiAgO and NaAgO are investigated theoretically for the first time using the plane-wave ultra-soft pseudopotential method [1] based on the density functional theory [2,3]. The optimized lattice parameters and atomic positions agree well with the available theoretical and experimental counterparts. Pressure dependence of the structural parameters is also explored. Pressure dependences of the single-crystal elastic constants Cij for LiAgO and NaAgO are explored. The elastic wave velocities propagating along the principal crystallographic directions are numerically estimated. The elastic anisotropy is estimated and further illustrated by 3D-direction-dependent of the Young’s modulus. A set of some macroscopic elastic moduli, including the bulk, Young’s and shear moduli, Poisson’s coefficient, average elastic wave velocities and Debye temperature, were calculated for polycrystalline LiAgO and NaAgO from the Cij via the Voigt-Reuss-Hill approximations [4–6]. Through the quasiharmonic Debye model [7], which takes into account the phonon effects, the temperature and pressure dependencies of the bulk modulus, unit cell volume, volume thermal expansion coefficient, Debye temperature and volume constant and pressure constant heat capacities of LiAgO and NaAgO are explored systematically in the ranges of 0–20 GPa and 0–1200 K.

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Rabie AMARI , ,(2022), Structural, elastic and thermodynamic properties of Ag-based oxides XAgO (X = Li and Na): An ab initio study,10th International Conference “Nanotechnologies and Nanomaterials” (NANO-2022),Lviv. Ukraine

Pure and Ni-doped ZnO nanoparticles (NPs) with concentration of Ni (12.5%) were successfully prepared by using co-precipitation method [1]. Among TM, nickel is very significant element which has a similar ionic radius as that of Zn. Literature studies show that Ni doping into ZnO matrix can enhance its various properties [2, 3]. The prepared samples in powder form were characterized by X-ray diffraction spectroscopy (XRD), Scanning Electron Microscopy (SEM), Ultraviolet–visible spectroscopy (UV-Vis), Photoluminescence (PL) and Fourier transform infrared spectroscopy (FTIR). The obtained results have been discussed and compared with those from other sources whatever possible.

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Rabie AMARI , ,(2022), Effect of high Ni Doping on the properties of ZnO Nanopowders,10th International Conference “Nanotechnologies and Nanomaterials” (NANO-2022),Lviv. Ukraine

In this study, the thickness effect of 4% Mn-doped ZnO thin films on structural, optical, and morphological properties is investigated. The films are deposited on a glass substrate using the sol-gel spin coating method. Phase analysis indicates that all films have a hexagonal wurtzite structure with a high preferential c-axis orientation. All structural parameters are significantly influenced by the thickness variations. The optical analysis reveals that transmittance and band gap energy decrease with thickness. A red shift of the absorption edge is noticed. The surface morphology shows a good uniformity for all ZnO films. The surface roughness of the samples increases with film thicknesses. The photoluminescence (PL) spectra show a UV peak at 388 nm with two blue peaks at 438 and 475 nm and a weak green emission peak at 525 nm. A lower PL intensity is noticed by increasing the thickness. The obtained results exhibit similarities in behavior as other methods.

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AMMAR Boukhari , Bahri DEGHFEL , Abdelhafid MAHROUG , Rabie AMARI , Noureddine Selmi, Ahmad Azmin Mohamad, , (2021), Thickness Effect on the Properties of 4% Mn‐Doped ZnO Thin Films Grown by Sol‐Gel Spin Coating Deposition, Macromolecular Symposia, Vol:397, Issue:1, pages:2000235, Wiley Online Library

The current study investigates the effect of thickness on the structural, morphological, electronic, and optical properties of pure zinc oxide (ZnO) and 7% Mn-doped ZnO thin films, deposited by sol–gel spin coating method. All films exhibited a hexagonal wurtzite structure with a high preferential c-axis orientation. The surface morphology showed a good uniformity with cracks and wrinkles. The transmittance decreased with thickness. The bandgap energy was inversely varying with coating number. Photoluminescence spectra showed ultraviolet with strong and weak blue and weak green emission peaks. Density functional theory and Hubbard (DFT + U) method was then applied to study the structural, electronic, and optical properties of pure and 6.25% Mn-doped ZnO materials. A decrease in bandgap energy from pure to 6.25% Mn-doped ZnO material was shown using the DFT + U method. It also found that the Mn3d states were distributed far from Fermi level with a coexistence of both ionic and covalent nature bonds. A slight shift toward the lower energy was noticed for optical properties by Mn doping. The theoretical findings showed a similar behavior to those obtained by experiment.

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AMMAR Boukhari , Bahri DEGHFEL , Abdelhafid MAHROUG , Rabie AMARI , Noureddine Selmi, Soorathep Kheawhom, Ahmad Azmin Mohamad, , (2021), Thickness effect on the properties of Mn-doped ZnO thin films synthesis by sol-gel and comparison to first-principles calculations, Ceramics International, Vol:47, Issue:12, pages:17276-17285, Elsevier

Pure and copper-doped zinc oxide thin films at different contents x (Zn1-xCuxO; 0≤x ≤ 0.125) were synthesized by sol–gel spin coating process and investigated using various techniques. All samples exhibited a polycrystalline with wurtzite hexagonal phase, which wasn't altered and getting relaxed by Cu-doping. The grain size increased and changed its growth mode from c-axis growth to lateral one and the surface morphology was strongly influenced with increasing level of Cu doping. As x increased, the transparency of films was generally increased in the visible region and the band gap energy (Eg) presented a slight shrinking, indicating that the prepared films are suitable for use in opto-electronic applications. Ferromagnetic phase was adopted within density functional theory corrected by Hubbard method (DFT + LDA + U) to investigate the structural, electronic, magnetic and optical properties of pure and CZO structure. The closest Cu impurities gave the more stable configuration. Cu3d states were distributed around Fermi level inducing a major contribution to the magnetic moment. A mix of ionic and covalent bonding was remarked. DFT + LDA + U enhanced significantly the calculated Eg, which presented a narrowing with x. The imaginary part of the dielectric functions presented three main peaks and their static constants were slightly influenced by Cu doping.

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Bahri DEGHFEL , Abdelhafid MAHROUG , AMMAR Boukhari , Rabie AMARI , elhadj.benrezgua@univ-msila.dz, Muhamad Kamil Yaakob, Soorathep Kheawhom, Ahmad Azmin Mohamad, , (2021), Experimental and theoretical studies on structural, morphological, electronic, optical and magnetic properties of Zn1-xCuxO thin films (0≤ x≤ 0.125), Materials Science in Semiconductor Processing, Vol:134, Issue:, pages:106012, Elsevier

The structural, electronic and optical properties of Mn-doped ZnO thin films were studied using density functional theory (DFT) with Hubbard U method. Supercell model and substitutional method were employed to achieve the considered doping concentrations (x). Antiferromagnetic phase of Zn1−xMnxO (x = 0.125) structure was adopted at different geometry configurations. On the other hand, Zn1−xMnxO (x = 7, 10 and 12.5) thin films, with good uniformity, were fabricated using sol–gel spin coating technique. Both grain size and surface roughness were decreased with x, leading to the decrease of the average transmittance. Calculations revealed that Mn atoms tend to be close to each other around the O atom. Besides, Mn3d states were found to be rarely distributed around Fermi level. Furthermore, Mulliken analysis demonstrated the coexistence of both ionic and covalent bonding. Both materials presented a similar behavior for optical properties with a slight shift toward the lower energy by increasing x.

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Rabie AMARI , Bahri DEGHFEL , Bahri DEGHFEL , , (2020), Effects of Mn doping on the structural, morphological, electronic and optical properties of ZnO thin films by sol-gel spin coating method: An experimental and DFT+U study, Physica B : Condensed Matter, Vol:577, Issue:19, pages:411766, Elsevier

The structural, electronic and optical properties of Mn-doped ZnO thin films were studied using density functional theory (DFT) with Hubbard U method. Supercell model and substitutional method were employed to achieve the considered doping concentrations (x). Antiferromagnetic phase of Zn1−xMnxO (x = 0.125) structure was adopted at different geometry configurations. On the other hand, Zn1−xMnxO (x = 7, 10 and 12.5) thin films, with good uniformity, were fabricated using sol–gel spin coating technique. Both grain size and surface roughness were decreased with x, leading to the decrease of the average transmittance. Calculations revealed that Mn atoms tend to be close to each other around the O atom. Besides, Mn3d states were found to be rarely distributed around Fermi level. Furthermore, Mulliken analysis demonstrated the coexistence of both ionic and covalent bonding. Both materials presented a similar behavior for optical properties with a slight shift toward the lower energy by increasing x.

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Rabie AMARI , Bahri DEGHFEL , Abdelhafid MAHROUG , AMMAR Boukhari , Ahmad Azmin Mohamad, Noureddine Selmi, , (2020), Effects of Mn doping on the structural, morphological, electronic and optical properties of ZnO thin films by sol-gel spin coating method: An experimental and DFT+ U study, Physica B: Condensed Matter, Vol:577, Issue:15, pages:411766, North-Holland

Transparent zinc oxide (ZnO) thin flms are fabricated by a simple sol-gel spin-coating technique on glass substrates with different solution concentrations (0.3–1.2 M) using zinc acetate dehydrate [Zn(CH3COO)2·2H2O] as precursor and isopropanol and monoethanolamine (MEA) as solvent and stabilizer, respectively. The molar ratio of zinc acetate dehydrate to MEA is 1.0. X-ray diffraction, ultraviolet-visible spectroscopy and photoluminescence spectroscopy are employed to investigate the effect of solution concentration on the structural and optical properties of the ZnO thin flms. The obtained results of all thin flms are discussed in detail and are compared with other experimental data

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Rabie AMARI , , (2018), Structural, Optical and Luminescence Properties of ZnO Thin Films Prepared by Sol-Gel Spin-Coating Method: Effect of Precursor Concentration, Chinese Physics Letters, Vol:35, Issue:1, pages:016801, Institute of Physics Publishing

In this work, we have studied the influence of Mn doping on the structural, morphological, optical and photoluminescence (PL) properties of ZnO thin films. ZnO thin films with different concentrations of Manganese (0, 2 and 4 mol.%) were prepared by the sol–gel spin coating process and synthesized on glass substrates. By using an X-ray diffractometer (XRD) (Bruker 8 Advance) with Cu-kα radiation having a wavelength λ=1.5406 A°, the structural properties of the films were characterised. To evaluate the band gap, the optical transmission spectra were measured by an ultraviolet-visible (UV-vis) spectrophotometer (UV-3101 PC-Shimadzu) in the spectral range 300-800 nm. Photoluminescence (PL) measurements were recorded using a spectrofluorimeter (Perkin Elmer LS 50B) with the excitation wavelength of 325 nm.

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Rabie AMARI , Abdelhafid MAHROUG , Bahri DEGHFEL , ,(2018), Effect of Mn Doping on the Structural and Optical Properties of ZnO thin Films,International Conference on Materials Science (ICMS2018),Ferhat Abbas Setif 1-Algeria

In this study, Manganese-doped Zinc oxide (ZnO) nanostructured thin films with different Mn doping concentrations (0, 1, 3, 5 and 7 mol.%) were synthesized on glass substrates by the sol–gel spin coating technique. The concentration of metal ions was fixed at 0.6 mol·L–1. Structural, surface morphological, optical and luminescence properties of the films were investigated by XRD, AFM, UV-Vis spectrometry and PL spectroscopy techniques. The XRD results showed that the films had hexagonal wurtzite structure and exhibited preferred orientation along the c-axis. Crystallite size, lattice parameters, strain and residual stress were influenced by Mn doping, where average crystallite size decreased from 45 to 10 nm with doping concentration. Atomic force microscope (AFM) images revealed the good uniformity for all the films, and reduction of grain size and surface roughness is observed with the increase of doping concentration. The average transmittance in the visible region was higher than 80% for all the films. Unlike the Urbach energy, the optical band gap of Zinc oxide films decreased with Manganese doping. The origin of ultraviolet, violet, blue and green emissions observed from photoluminescence spectra, and the effect of Mn doping on the luminescence properties and defects concentration were discussed in details. It is worth noting that the fabricated Zinc oxide (ZnO) thin films, which presented good properties, can be used for potential applications in optoelectronic devices.

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Abdelhafid MAHROUG , Rabie AMARI , AMMAR Boukhari , Bahri DEGHFEL , L Guerbous, Nourddine Selmi, , (2018), Synthesis, Structural, Morphological, Electronic, Optical and Luminescence Properties of Pure and Manganese-Doped Zinc Oxide Nanostructured Thin Films: Effect of Doping, Journal of Nanoelectronics and Optoelectronics, Vol:13, Issue:5, pages:732-742, American Scientific Publishers

Zn0.875Mn0.125O thin films are fabricated by a simple sol-gel spin-coating technique on glass substrates using zinc acetate dehydrate [Zn(CH3COO)2·2H2O] and manganese acetate tetrahydrate [Mn(CH3COO)24H2O]as a starting material and doping source. Isopropanol and monoethanolamine (MEA) were used as solvent and stabilizer, respectively. X-ray diffraction, ultraviolet-visible spectroscopy and photoluminescence spectroscopy are employed to investigate the effect of Mn doping on the structural, electronic and optical properties of ZnO thin films. The obtained results are compared with those using first-principles calculation based on density functional theory (DFT) with local density approximation (LDA) plus Hubbard U (DFT–LDA+U) method. This latter represents the theoretical framework to deal with strongly correlated materials to predicted successfully the electronic properties of such materials.

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Bahri DEGHFEL , Abdelhafid MAHROUG , Rabie AMARI , AMMAR Boukhari , A. BENTABET, ,(2018), Experimental and first principles study of structural, electronic and optical properties of Zn0.875Mn0.125O thin film,ICAMS 2018 – 7th International Conference on Advanced Materials and Systems,Bucharest, ROMANIA

The structural, electronic, elastic and optical properties of pure and Mn-doped ZnO with a wurtzite structure were calculated by using first-principles calculation based on density functional theory (DFT) with local density approximation (LDA) [1] plus Hubbard U (DFT–LDA+U) method [2]. This latter represents the theoretical framework to deal with strongly correlated materials to predicted successfully the electronic properties of such materials. The wurtzite ZnO system is then doped with Mn at different sites. The obtained results were discussed and compared with earlier works.

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Bahri DEGHFEL , AMMAR Boukhari , Rabie AMARI , Abdelhafid MAHROUG , A. Bentabet, ,(2017), First principles LDA+U study of structural, electronic, elastic and optical properties of Mn doped wurtzite ZnO.,Nanotechnology and nanomaterials» (NANO-2017),Ukraine - Chernivtsi