ELHADJ Benrezgua

أحمد مرزقلال

Effect of thickness on properties of Mn- doped ZnO thin films for solar cell application

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

ELHADJ Benrezgua , , (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:0, pages:0, worldscientific

Thin films of pure NiO and Cu doped NiO (CNO) were synthesized using the sol–gel spin-coating route. All samples exhibited a cubic phase with a predominant orientation along the (200) axis, which relaxed with Cu doping. Surface morphology showed an increase in grain size with molarity (36.20–129.9 nm), resulting in a rougher surface texture with a smoother and more uniform surface after Cu doping (Rrms: 91.30–13.80 nm), leading to a decrease in average transmittance and a slight reduction in band gap energy (Eg: 3.62–3.56 eV). The structural, electronic and optical properties of NiO and CNO structures were analyzed by implementing the density functional theory corrected by the Hubbard approach (DFT+GGA+U). The study highlighted the coexistence of ionic and covalent bonding. The DFT+GGA+U method allowed a notable improvement in the calculated Eg (3.57 eV for x=0% and 3.55 for 6.25%), revealing a decrease in Eg with Cu doping. The dielectric functions showed three main peaks, while the static dielectric constants underwent minor variations in response to Cu doping. Electrochemical analysis revealed n-type behavior, high energy efficiency (88%), and specific capacitance up to 37.8 F.g−1, confirming the suitability of CNO/ITO electrode for supercapacitor applications.

Citation

ELHADJ Benrezgua , , (2025-12-03), Synthesis of Cu-Doped NiO thin films for supercapacitors applications: experimental and first principles analysis, Journal of Solid State Electrochemistry, Vol:0, Issue:0, pages:0, springer

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

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

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:0, 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.

Citation

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