KARIM Bouferrache

محمد سعد سمراء

Quaternary Heusler alloys MnCrTiZ (Z=Al , As) investigates their structural stability opto-electronic features, magnetic properties

بن شعبان أحلام , طيباوي فريال

Investigation of the electronic and optical properties of the compound Ba2BBiO6 (B = Sm, Tb) double perovskite oxides and their potential applications in photovoltaic cells

فالي صفية

للتطبيقات الكهروضوئية Cs2BCl6(B=Pt, Pb) دراسة حسب المبدأ الأول للخصائص البنيوية الالكترونية والضوئية للبيروفسكايت

نويبات زينب , ديلمي هيفاء

وتطبيقاتها في الخلايا الكهروضوئية Cs2SeI6 دراسة حسب المبدأ الأول للخصائص البنيوية الالكترونية والضوئية لمركب بيروفسكايت

أحمد صياد

CoX2S4(X=Ni,Cr)دراسة الخصائص البنيوية والمغناطسية والالكتروضوئية للمواد السبينالية

جباري رفيقة

MgX2Se4(X=Er,Tm)دراسة الخصائص البنيوية والمغناطسية والالكتروضوئية للمواد السبينالية

بوراس محمد

هاملتوني فعال ذو كتلة وكمون خطي متعلق بالموضع في وصلة غير متجانسة

بن لشهب يمينة

هاميلتوني معمم مع حاجز مستطيل مضاعف لكل من الكمون والكتلة المتعلقة بالموضع

This research aims to investigate the impact of doping the organic compound C16H10Br2O2 with various halogens (chlorine, fluorine, bromine, and iodine) on its structural, electronic, and optical properties. Modern computational simulation tools were employed to study the changes in molecular structure, charge distribution, and electron density upon the addition of each type of halogen. Additionally, the energy gap between molecular states was calculated, and the relative stability of the doped compounds was evaluated. The results revealed significant changes in the electronic and optical properties of the compound upon halogen doping. The type of halogen used was found to have a significant impact on these properties. The results indicate that some of the doped compounds possess promising properties for applications in optoelectronic devices, such as solar cells and organic light-emitting diodes.

Citation

karim BOUFERRACHE , , (2026-01-10), Structural, Electronic, and Optical Properties of Halogen-Doped C16H10X2O2 (X = F, Cl, Br, I) Compounds for the Organic Electronics Applications, Physics of Metals and Metallography, Vol:126, Issue:8, pages:888, Pleiades Publishing

We report a detailed first-principles investigation of the structural, electronic, optical, and thermoelectric properties of CaXO₃ (X = Si, Ge, Ti) perovskites using density functional theory with both GGA and mBJ-GGA functionals. Optimized lattice constants CaSiO₃ (3.6073 Å), CaGeO₃ (3.7775 Å), CaTiO₃ (3.8811 Å) reflect systematic variation with B-site cation size. Energy–volume optimization confirms structural stability, while phonon dispersions show no imaginary frequencies, indicating dynamical stability. All compounds are indirect-gap semiconductors, with band gaps strongly dependent on the computational method. Optical absorption edges span the UV to near-visible range, suggesting promise for optoelectronic and photovoltaic applications. Thermoelectric transport analysis at 400 K reveals favorable Seebeck coefficients and electrical conductivity profiles. Electron density difference mapping for CaGeO₃ highlights mixed ionic–covalent bonding in Ge–O linkages and primarily ionic Ca–O interactions. These integrated findings demonstrate the tunable potential of CaXO₃ perovskites for energy conversion and advanced optical devices.

Citation

karim BOUFERRACHE , , (2025-12-10), Structural, electronic, optical, and thermoelectric properties of CaXO₃ (X= Si, Ge, Ti) perovskite for photovoltaics and optical devices, Scientific Reports, Vol:15, Issue:1, pages:43569, Nature Publishing Group UK

First-principle calculations were conducted using the Wien2k code with the GGA, mBJ-GGA, and PBE0 (HSE06) functionals. The optimized lattice constants for the cubic unit cells of CaFeO3 and BaFeO3 closely match the experimental values of 3.77 Å and 3.971 Å, respectively. The band structures and densities of states obtained with the mBJ-GGA method, along with the integer magnetic moment of 4 µB per unit cell, confirm the half-metallic nature of BaFeO3 and CaFeO3 in the spin-up channel. Both compounds, characterized by high symmetry, are more stable in the ferromagnetic half-metallic phase. For mBJ-GGA and YS-PBE0(HSE06) functionals, the materials under study are spin-gapless semiconductors. Hybridization of O-2p orbital with Fe-3d state in the upper valence band for spin-upmakes BaFeO3and CaFeO3as metallic materials. BaFeO3 and CaFeO3 exhibit large absorption coefficient 350 × 104 cm−1 and 500 × 104 cm−1 in the ultraviolet range, which can be attributed to the infrared phonon mode. The observed refractive index below 1 at the ultraviolet energy is a sign that these materials become superluminal. Furthermore, phonon dispersion calculations revealed the absence of imaginary frequencies across the Brillouin zone, confirming the dynamical stability of both perovskites and reinforcing their suitability for spintronic and optoelectronic applications

Citation

karim BOUFERRACHE , , (2025-10-23), Ferromagnetic and half metallic properties of BaFeO₃ and CaFeO₃ for spintronic applications, Scientific Reports, Vol:15, Issue:1, pages:37093, Nature Publishing Group UK

This study examines the structural, electronic, and thermoelectric properties of trigonal-phase copper germanium phosphide (CuGe2P3) using density functional theory (DFT) calculations. The bulk modulus is 68.98 GPa with a pressure derivative of 4.53, obtained from the Birch–Murnaghan equation of state based on energy–volume data. This is lower than the 86.7 GPa reported for the disordered zincblende phase, indicating significant structural differences. Thermoelectric transport properties were evaluated at 100, 300, and 500 K. At 100 K, strong p-type transport with high Seebeck coefficients was observed, highlighting pronounced low-temperature electronic sensitivity. Using a representative lattice thermal conductivity, the estimated figure of merit zT reaches ∼0.29 at 500 K, suggesting moderate thermoelectric performance. These results demonstrate that CuGe2P3 combines favorable structural stability with promising transport behavior, making it a potential candidate for mid-temperature thermoelectric applications.

Citation

karim BOUFERRACHE , , (2025-10-17), Structural electronic and thermoelectric properties of CuGe2P3 ternary compound in trigonal phase promising for electronic applications, The European Physical Journal Applied Physics, Vol:100, Issue:, pages:29, EDP Sciences

The structural, electronic, magnetic, thermal, and optical properties of the quaternary Heusler alloys FeCrTiM (where M = Al, As, Si) were investigated using first-principles density functional theory (DFT) calculations. The ground state is found to be the type-1 ferrimagnetic configuration. In addition, the calculated formation energies (− 1.63 eV for FeCrTiAl, − 1.048 eV for FeCrTiAs, and − 0.774 eV for FeCrTiSi) confirm that these compounds are thermodynamically stable relative to their elemental constituents, suggesting the possibility of experimental synthesis under suitable conditions. The calculated lattice constants and ground-state parameters for FeCrTiAs and FeCrTiAl are presented as theoretical predictions. Based on band structure analysis, FeCrTiAs and FeCrTiSi exhibit half-metallic ferrimagnetism at equilibrium, although near spin-gapless features may emerge under lattice distortions. This makes them promising candidates for spintronic applications. All studied compounds display half-metallic ferrimagnetism with total magnetic moments that follow the Slater-Pauling rule, increasing linearly with the number of valence electrons. The optical properties reveal high static dielectric constants and refractive indices, indicating potential applications in optoelectronic devices. Additionally, the thermoelectric performance of these materials was evaluated, with calculated Seebeck coefficients up to ~ 1.5 mV·K⁻1, electrical conductivity σ ≈ 3.5 × 10⁶ S·m⁻1, electronic thermal conductivity around 25 W·m⁻1·K⁻1, and a predicted figure of merit (ZT) close to 1 at 300 K. These combined results suggest that FeCrTiM (M = Al, As, Si) alloys are multifunctional materials with strong potential for use in high-performance energy

Citation

karim BOUFERRACHE , , (2025-10-01), Half-metallicity and spin-gapless semiconducting properties in fecrtim (M= Al, As, Si) quaternary heusler alloys for spintronic, thermoelectric and optoelectronic applications, Advanced Composites and Hybrid Materials, Vol:8, Issue:5, pages:366, Springer International Publishing

We analyse a detailed investigation of structure, electronic, optical, magnetic and thermoelectric properties of (Cs, Rb, K) 2 MnF 6 double perovskites with cubic Fm 3¯ m space group. The calculation method was the augmented plane-wave functions plus local orbitals as implemented in the WIEN2k code and the GGA followed by the most accurate GGA-mBJ as exchange potentials. The precision of our K 2 MnF 6, Rb 2 MnF 6 and Cs 2 MnF 6 lattice constant compared with their available experimental data is in the range 1.2% to 3.6%. The calculated band gap of K 2 MnF 6, Rb 2 MnF 6 and Cs 2 MnF 6 materials advantages them for use in light-emitting diode technology. These materials exhibit ferromagnetic behavior. The negative formation energy, free Helmholtz energy and the dispersion of phonons confirm their thermal, thermodynamic and dynamic stability. The calculated band gap of K 2 MnF 6, Rb 2 MnF 6 …

Citation

karim BOUFERRACHE , , (2025-10-01), Study of structural, elastic, electronic, optical, magnetic and thermoelectric characteristics of Hexafluoromanganets A2MnF6 (A= Cs, Rb, K) cubic double perovskites, Materials Science and Engineering: B, Vol:308, Issue:, pages:117550, Elsevier

Gabapentin (C9H17NO2) is a small organic molecule known for its pharmaceutical use, but in its solid-state crystalline forms, it exhibits promising structural and optoelectronic properties. In this work, we employed density functional theory (DFT) to investigate the structural, electronic, and optical properties of three anhydrous polymorphs (α, β, and γ) of gabapentin. The calculated band gaps for the α, β, and γ polymorphs of C9H17NO2 were found to be 4.73 eV, 4.55 eV, and 4.37 eV, respectively, based on GGA-PBE. To improve the accuracy, we also used the mBJ-GGA method, which yielded band gaps of 5.5 eV, 5.1 eV, and 5.9 eV, respectively, and these values indicated that all the three phases absorb in the ultraviolet (UV) region. Additionally, the static dielectric constants were calculated to be 2.64, 2.57, and 2.40, respectively, confirming their excellent insulating properties. These results highlight the potential of gabapentin polymorphs for UV optoelectronic applications such as UV detectors, reflective coatings, and high-frequency insulators.

Citation

karim BOUFERRACHE , , (2025-09-11), Investigation of the structural, electronic and optical properties of C 9 H 17 NO 2 phases with promising potential for optoelectronic devices, RSC advances, Vol:15, Issue:40, pages:33131, Royal Society of Chemistry

This study explores the Magnetic, Optical and thermoelectric properties of europium-doped Gallium Nitride (Eu:GaN) using the Full-Potential Linearized Augmented Plane Wave method within Density Functional Theory framework, employing the Modified Becke–Johnson method. By substituting a Gallium atom with a Europium atom in the hexagonal crystal structure of GaN with a nominal doping rate of 6%, characteristic electronic transitions and localized magnetic moments associated with Eu3+ ions were revealed through our calculations. Additionally, optical analysis revealed enhanced Absorption, particularly in the Ultraviolet region, while thermoelectric properties, calculated using the Boltz-TraP program, demonstrated significant enhancements in electrical conductivity and Power Factor up to 800 K. The figure of Merit reached 0.955 at room temperature. These findings highlight the potential of EuGaN for a range of applications, including use in optoelectronics such as ultraviolet detectors, LEDs and ultraviolet photovoltaics, as well as in thermoelectric devices such as waste heat recovery and thermoelectric generators. This paves the way for future research on rare earth-doped materials.

Citation

karim BOUFERRACHE , , (2025-09-09), Magnetic, Optical and Thermoelectric Properties of EuGaN for Next-Generation Energy and Electronic Tehcnologies, Russian Journal of Physical Chemistry B, Vol:19, Issue:4, pages:783, Pleiades Publishing

A comprehensive first-principles study of the structural, electronic, elastic, and thermodynamic properties of CdV₂O₄, MgV₂O₄, and ZnV₂O₄ spinel compounds has been performed using density functional theory (DFT) within the local density approximation (LDA). The calculations were carried out using the CASTEP Package. Our results show that all three compounds exhibit semiconducting behavior with complex electronic structures dominated by V 3d and O 2p states. The calculated lattice parameters demonstrate excellent agreement with experimental data, with deviations less than 3%. The bulk moduli follow the order ZnV₂O₄ (208.2 GPa) > MgV₂O₄ (174.2 GPa) > CdV₂O₄ (165.2 GPa), correlating inversely with the ionic radii of the A-site cations. Elastic properties analysis confirms mechanical stability for all compounds, with MgV₂O₄ showing the highest elastic anisotropy (A = 1.383). The pressure–volume relationships follow the Birch-Murnaghan equation of state, enabling accurate prediction of high-pressure behavior. Thermodynamic calculations reveal that heat capacities approach the classical Dulong-Petit limit at elevated temperatures, with Debye temperatures of 576.61 K, 615.04 K, and 716.91 K for CdV₂O₄, MgV₂O₄, and ZnV₂O₄, respectively. These findings provide fundamental insights into the structure–property relationships of vanadium-based spinel compounds for potential applications in electronic devices, high-pressure technologies, and thermal management systems.

Citation

karim BOUFERRACHE , , (2025-09-08), Investigation of Structural, Electronic, Elastic and Thermodynamic Properties of AV2O4 (A = Cd, Mg, Zn) Spinel Compounds, Journal of Superconductivity and Novel Magnetism, Vol:38, Issue:5, pages:205, Springer US

In this research, the structural, electronic, optical, and thermoelectric properties of LiInX₂ (X = S, Te) compounds were investigated using first-principles calculations based on Density Functional Theory (DFT). The Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method implemented in the Wien2k package was employed, with the Generalized Gradient Approximation (GGA) and Tran-Blaha modified Becke-Johnson (mBJ-GGA) approximation applied to study the electronic properties. The results revealed that LiInS₂ crystallizes in an orthorhombic system with space group Pna21, while LiInTe₂ crystallizes in a tetragonal system with space group I-42d. The lattice constants and elastic parameters were calculated, showing good agreement with available experimental values. The elastic properties, including elastic constants, moduli, and mechanical stability criteria, were also evaluated to provide insight into the structural robustness and potential mechanical performance of the compounds. Electronic band structure calculations revealed that both compounds possess direct band gaps, with values of 3.61 eV for LiInS₂ and 2.33 eV for LiInTe₂ using the mBJ-GGA approximation, which are close to experimental measurements. Phonon dispersion studies were conducted to verify the dynamic stability of both compounds. Our findings demonstrate that LiInX₂ (X = S, Te) compounds possess suitable electronic band structures, strong optical absorption in the visible and UV ranges, and favorable thermoelectric characteristics. These results highlight their potential as promising materials for both optoelectronic devices and thermoelectric energy conversion technologies.

Citation

karim BOUFERRACHE , , (2025-07-30), Investigation of structural elastic electronic optical and thermoelectric properties of LiInS₂ and LiInTe₂ for optoelectronic and energy conversion, Scientific Reports, Vol:15, Issue:1, pages:27859, Nature Publishing Group UK

This study presents a comprehensive first-principles investigation of SrFAgX (X = S, Se, Te) semiconductors, focusing on the effect of chalcogen substitution on structural, elastic, electronic, and optical behavior. Using DFT-GGA calculations, we uncover systematic structure–property relationships, pressure-induced band gap tuning, and anisotropic compressibility across the series. These findings reveal how electronic and optical features can be tailored for targeted optoelectronic and spintronic applications within the generalized gradient approximation (GGA). The structural parameters, including lattice constants and internal atomic positions, show good agreement with experimental data, confirming the reliability of the computational model. The elastic constants and related mechanical moduli reveal that SrFAgS is the stiffest compound, while SrFAgSe exhibits higher flexibility, indicating tunable mechanical behavior depending on the chalcogen element. Electronic band structure analysis demonstrates that all three compounds have direct band gaps, which decrease systematically from S to Te due to enhanced orbital interactions. The calculated partial and total density of states highlight significant contributions from Ag-d and X-p states near the Fermi level, indicating strong hybridization effects. Optical properties, including dielectric function, absorption coefficient, reflectivity, refractive index, and optical conductivity, reveal systematic trends across the series, showing an enhanced optical response in SrFAgTe. These findings establish a foundation for understanding the chalcogen-dependent behavior of these materials and highlight their potential for optoelectronic, thermoelectric, and spintronic applications.

Citation

karim BOUFERRACHE , , (2025-07-23), DFT-based investigation of SrFAgX (X= S, Se, Te) semiconductors: structural, electronic, elastic, and optical properties for emerging optoelectronic and spintronic applications, RSC advances, Vol:15, Issue:32, pages:26338, Royal Society of Chemistry

This research aims to investigate the impact of doping the organic compound C16H10Br2O2 with various halogens (chlorine, fluorine, bromine, and iodine) on its structural, electronic, and optical properties. Modern computational simulation tools were employed to study the changes in molecular structure, charge distribution, and electron density upon the addition of each type of halogen. Additionally, the energy gap between molecular states was calculated, and the relative stability of the doped compounds was evaluated. The results revealed significant changes in the electronic and optical properties of the compound upon halogen doping. The type of halogen used was found to have a significant impact on these properties. The results indicate that some of the doped compounds possess promising properties for applications in optoelectronic devices, such as solar cells and organic light-emitting diodes.

Citation

Idris BOUCHAMA , karim BOUFERRACHE , Bureau de la stratégie de numérisation , Faiza Benlakhdar, Fatmi Messaoudi, Mohamed Amine Ghebouli, S. Alomairy, A. Djemli, , (2025-07-18), STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF HALOGEN-DOPED C16H10X2O2 (X = F, Cl, Br, I) COMPOUNDS FOR THE ORGANIC ELECTRONICS APPLICATIONS, Physics of Metals and Metallography, Vol:126, Issue:8, pages:888, springer

This study investigates the mechanical, dynamical, and thermodynamic properties of Cs2AgBiX6(X = Br, Cl) using first-principles calculations. Structural analysis confirms the cubic double perovskite arrangement, with Cs2AgBiCl6 exhibiting a more compact lattice due to the smaller ionic radius of Cl⁻ compared to Br⁻. Mechanical stability is assessed through elastic constants and Born criteria, confirming the robustness of both compounds, with Cs2AgBiCl6 demonstrating higher stiffness and resistance to deformation. Phonon dispersion calculations reveal no imaginary frequencies, verifying their dynamical stability. Thermodynamic analysis explores heat capacity, entropy, Debye temperature, and thermal expansion behavior under varying temperatures and pressures. The results indicate that Cs2AgBiCl6 possesses superior mechanical and thermal stability.

Citation

karim BOUFERRACHE , , (2025-07-01), Exploring the mechanical, dynamical, and thermal stability of Cs2AgBiX6 (X = Br, Cl) for optoelectronic and thermoelectric applications, Scientific Reports, Vol:15, Issue:1, pages:20993, Nature Publishing Group UK

First-principles calculations carried out using the full potential linearized augmented planewave (FPLAPW) method as implemented in the Wien2K code indicate that the ground state volume of Cs2AgInBr6 and Cs2AgInCl6 is 2400 (a.u)3 and 2050 (a.u)3, which corresponds to a unit cell energy minimum of − 84,842.919545 Ryd and − 59,101.325763 Ryd. The negative formation energy, Goldschmidt tolerance factor closer to unity and octahedral factor greater than 0.41justify their thermodynamic and structural stability of our investigated double perovskites. The reported lattice constant, ground state energy, bulk modulus and its pressure derivative are closer to their available experimental and theoretical data. Optical analysis reveals high absorption in the visible to ultraviolet range, along with enhanced dielectric constants and optical conductivity. Cs2AgInX6(X = Cl, Br) double perovskites are promising candidates for solar cells, thermoelectric devices, and energy harvesting applications due to their tunable band gap, high optical absorption, and enhanced thermoelectric performance

Citation

karim BOUFERRACHE , , (2025-07-01), High performance double perovskites of Cs2InAgBr6 and Cs2InAgCl6 structural electronic optical and thermoelectric properties for next generation photovoltaics, Scientific Reports, Vol:15, Issue:1, pages:20851, Nature Publishing Group UK

This work reports the determination of structural, electronic, half-metallic and magnetic properties of new double perovskites K2CuVCl6 and Rb2CuVCl6 using the full-potential linearized augmented plane wave plus local orbitals method incorporated in the WIEN2k code. The calculations performed for this prediction were framed using the density functional theory, and the exchange and correlation potential were described using the generalized gradient approximation of TB-mBJ (Tran–Blaha modified Becke–Johnson). The structural properties confirmed the stable ferromagnetic ground state of the two studied compounds. The equilibrium structural parameters, such as lattice constant (a0), bulk modulus (B0), their first pressure derivative (B′) and minimum of the total energy (E0), were determined for both the compounds. The electronic properties showed that the studied perovskite compounds were completely half-metallic materials. The half-metallic gap (EHM) values for the compounds were 1.119 eV (for K2CuVCl6) and 1.088 eV (for Rb2CuVCl6). The exchange-splitting energy (Δ(d)) was found to be large for both the compounds (Δ(d) = 3.482 eV for K2CuVCl6 and Δ(d) = 3.380 eV for Rb2CuVCl6). The calculated total magnetic moments of the two studied materials indicated major contributions from V atoms and minor contributions from Cu atoms. Owing to p–d hybridization, feeble magnetic moments were exhibited by the non-magnetic K, Rb, Cu and Cl sites, while the atomic magnetic moment of V atoms decreased from its free space charge of 3.00 μB.

Citation

karim BOUFERRACHE , , (2025-05-27), Half-metallicity of novel halide double perovskites K 2 CuVCl 6 and Rb 2 CuVCl 6: application in next-generation spintronic devices, RSC advances, Vol:15, Issue:22, pages:17685, Royal Society of Chemistry

Hybrid organic, halide, and divalent metal double perovskites K2(Sn, Se, Te)Br6 with cubic structures were computationally evaluated using the generalized-gradient approximation (GGA) and modified Becke–Johnson (mBJ-GGA) functionals. The Goldschmidt tolerance factor, octahedral factor, Helmholtz free energy, and formation energy illustrated the structural, chemical, and thermodynamic stabilities of the studied compounds. The equilibrium lattice constants for K2SeBr6 and K2SnBr6 deviated from the experimental values by 4.3% and 3.1%, respectively. The elastic constants of K2(Sn, Se, Te)Br6 were significantly smaller due to their larger reticular distances, lower Coulomb forces, and reduced hardness. The high dynamic lattice anharmonicity of K2(Sn, Se, Te)Br6 reduced their electronic conductivity, providing a practical advantage in the presence of a thermoelectric field. K2(Se, Te)Br6 were predicted to have indirect bandgaps of X–L nature, while K2SnBr6 exhibited a direct Γ–Γ bandgap. The power conversion efficiency (PCE) for photovoltaic devices with K2(Sn, Se, Te)Br6 perovskite compounds as solar absorbers reached 20.51%. Their absorption in the visible region provided an advantage in energy harvesting. The electronic transitions in the studied double perovskites took place between the Br-4p and K-4s orbitals. Thus, these hybrid organic–inorganic halide perovskites proved to be excellent semiconductors for photovoltaic applications and demonstrated optimized photovoltaic efficiency.

Citation

karim BOUFERRACHE , , (2025-05-23), Organic–inorganic hexahalometalate-crystal semiconductor K 2 (Sn, Se, Te) Br 6 hybrid double perovskites for solar energy applications, RSC advances, Vol:15, Issue:22, pages:17377, Royal Society of Chemistry

This study explores the structural, elastic, mechanical, electronic, and thermodynamic properties of the LiMoN2 compound using ab initio calculations based on density functional theory (DFT). The compound’s hexagonal structure exhibits intriguing characteristics, including metallic conductivity and strong Mo–N bonding. Elastic constants confirm its stability under pressures up to 40 GPa, with an analysis of anisotropy and mechanical properties indicating a ductile nature. The electronic structure, dominated by Mo-d and N-p states, suggests potential applications in electronic systems, with features such as a high density of states at the Fermi level pointing to superconductivity. Thermodynamic properties, including heat capacities, Debye temperature, and entropy, are evaluated under varying temperatures and pressures, demonstrating its thermal stability and suitability for high-performance applications. These results provide a comprehensive understanding of the LiMoN2 compound’s properties and its potential for advanced material applications.

Citation

karim BOUFERRACHE , , (2025-05-12), Structural, Elastic, Mechanic, Electronic, and Thermodynamic of LiMoN2 Compound for Electronic and Energy Storage, Physics of the Solid State, Vol:67, Issue:5, pages:356, Pleiades Publishing

Density functional theory calculations were performed on the stability, mechanical, optoelectronic and thermoelectric characteristics for halide double perovskites (Cs2, K2, Rb2)SnCl6. This study focuses on the effects of temperature and chemical potential on electrons transport in these materials. Key transport results include maximum Seebeck coefficient of 1500 μVK⁻1 at 300 K, maximum power factor of 2.5 1011 Ws−1K−2 at 300 K and maximum electrical conductivity (σ/τ)x1019 Wm−1K−1s−1 of 11, 6 and 9 at 300 K for (Rb2, Cs2, K2)SnCl6. High Seebeck coefficient and high electrical conductivity prove the existence of covalent bonding between Cl-3p site and (Cs-6p, K-4S, Rb-5s) states with weak van der Waals type interactions, which is also confirmed by adsorption analysis. The charge transfer is taking place via Cl-3p and (Cs-6p, K-4S, Rb-5s) states between upper valence band and lower conduction band. The estimated power factor offers useful guidelines for tuning and improving the thermoelectric performance. The density of states predicts the n-type conductivity in all compounds which was confirmed from positive value of Seebeck coefficient.

Citation

karim BOUFERRACHE , , (2025-03-01), Stability, mechanical, optoelectronic and thermoelectric behaviors of inorganic metal halide double perovskites (Cs2, K2, Rb2) SnCl6: Promising green energy alternatives, Solid State Communications, Vol:397, Issue:, pages:115831, Pergamon

This prediction evaluates the different physical characteristics of magnetic materials X3FeO4 (X = Mg, Ca and Sr) by using density functional theory (DFT). The generalized gradient approximation (GGA) approach is chosen to define the exchange and correlation potential. The structural study of the compounds X3FeO4 (X = Mg, Ca and Sr) shows that the ferromagnetic phase is the more stable ground state, where all the parameters of the network are given at equilibrium. The calculated elastic constants confirm their stability in the cubic structure. The electronic characteristics calculated using the GGA and GGA + U approaches prove that all these compounds are semi-metallic with a wide band gap (EHM) and a high Curie temperature (TC). Furthermore, the magnetic moments of the studied compounds are calculated in order to claim their half-metallicity behavior. The p-d hybridization between the 3d-Fe and 2p-O states generates weak magnetic moments in the non-magnetic X and O sites, and decreases the Fe atomic moment relative to its free space charge of 4 µB. The thermal parameters including the thermal expansion coefficient, the heat capacity at constant volume and the Debye temperature were calculated for these compounds.

Citation

MohamedAmine GHEBOULI , karim BOUFERRACHE , Mohammed El Amine Monir, Abdelkarim Bendoukha Reguig, , (2025-01-23), Structural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materials, Scientific Reports, Vol:15, Issue:1, pages:2957, Nature Publishing Group UK

This prediction evaluates the different physical characteristics of magnetic materials X3FeO4 (X = Mg, Ca and Sr) by using density functional theory (DFT). The generalized gradient approximation (GGA) approach is chosen to define the exchange and correlation potential. The structural study of the compounds X3FeO4 (X = Mg, Ca and Sr) shows that the ferromagnetic phase is the more stable ground state, where all the parameters of the network are given at equilibrium. The calculated elastic constants confirm their stability in the cubic structure. The electronic characteristics calculated using the GGA and GGA + U approaches prove that all these compounds are semi-metallic with a wide band gap (EHM) and a high Curie temperature (TC). Furthermore, the magnetic moments of the studied compounds are calculated in order to claim their half-metallicity behavior. The p-d hybridization between the 3d-Fe and 2p-O states generates weak magnetic moments in the non-magnetic X and O sites, and decreases the Fe atomic moment relative to its free space charge of 4 µB. The thermal parameters including the thermal expansion coefficient, the heat capacity at constant volume and the Debye temperature were calculated for these compounds.

Citation

karim BOUFERRACHE , , (2025-01-23), Structural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materials, Scientific Reports, Vol:15, Issue:1, pages:2957, Nature Publishing Group UK

Density functional theory calculations were performed on the stability, mechanical, optoelectronic and thermoelectric characteristics for halide double perovskites (Cs2, K2, Rb2)SnCl6. This study focuses on the effects of temperature and chemical potential on electrons transport in these materials. Key transport results include maximum Seebeck coefficient of 1500 μVK⁻1 at 300 K, maximum power factor of 2.5 1011 Ws−1K−2 at 300 K and maximum electrical conductivity (σ/τ)x1019 Wm−1K−1s−1 of 11, 6 and 9 at 300 K for (Rb2, Cs2, K2)SnCl6. High Seebeck coefficient and high electrical conductivity prove the existence of covalent bonding between Cl-3p site and (Cs-6p, K-4S, Rb-5s) states with weak van der Waals type interactions, which is also confirmed by adsorption analysis. The charge transfer is taking place via Cl-3p and (Cs-6p, K-4S, Rb-5s) states between upper valence band and lower conduction band. The estimated power factor offers useful guidelines for tuning and improving the thermoelectric performance. The density of states predicts the n-type conductivity in all compounds which was confirmed from positive value of Seebeck coefficient.

Citation

MohamedAmine GHEBOULI , karim BOUFERRACHE , , (2025-01-12), Stability, mechanical, optoelectronic and thermoelectric behaviors of inorganic metal halide double perovskites (Cs2, K2, Rb2)SnCl6: Promising green energy alternatives, Solid State Communications, Vol:397, Issue:10, pages:115831, PERGAMON-ELSEVIER SCIENCE LTD

Lead-based double perovskites are studied in the cubic phase using the generalized gradient approximation and the modified Becke–Johnson (mBJ-GGA) functionals as implemented in the Wien2K code. Goldschmidt tolerance factor and octahedral factor, formation enthalpy, and formation energy translate the structural, chemical, and thermodynamic stability of double perovskites studied. Phonon band structures and elastic moduli ensure the dynamic and mechanical stability of (Cs2, K2, Rb2)PbCl6. An intermediate band appears in the conduction band and the fundamental transition takes place between 3p-Cl state and 6p-Pb site. The refractive index of double perovskites (Cs2, K2, Rb2)PbCl6 in the visible and ultraviolet light hold a huge advantage for solar cell applications. The wide dielectric constant of double perovskites under study makes them capable for absorbing energy between 1 and 5 eV, and are suitable for solar power applications. (Cs2, K2, Rb2)PbCl6 have positive Seebeck coefficient, which reveals that p-type charge carriers are dominant for enhancing their performance. Cs2PbCl6 has positive thermal conductivity for both n-type and p-type character. (K2, Rb2)PbCl6 have positive thermal conductivity for n-type character. The complete analysis reveals that they are potentially significant candidates for future solar cells and energy harvesting devices.

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MohamedAmine GHEBOULI , karim BOUFERRACHE , , (2024-12-16), Computational Insights into the Stability, Mechanical, Optoelectronic, and Thermoelectric Characteristics Investigation on Lead-Based Double Perovskites of (Cs2, K2, Rb2)PbCl6: Promising Candidates for Optoelectronic Applications, Advanced Theory and Simulations, Vol:10, Issue:2, pages:2400938, WILEY-V C H VERLAG GMBH

Lead-based double perovskites are studied in the cubic phase using the generalized gradient approximation and the modified Becke–Johnson (mBJ-GGA) functionals as implemented in the Wien2K code. Goldschmidt tolerance factor and octahedral factor, formation enthalpy, and formation energy translate the structural, chemical, and thermodynamic stability of double perovskites studied. Phonon band structures and elastic moduli ensure the dynamic and mechanical stability of (Cs2, K2, Rb2)PbCl6. An intermediate band appears in the conduction band and the fundamental transition takes place between 3p-Cl state and 6p-Pb site. The refractive index of double perovskites (Cs2, K2, Rb2)PbCl6 in the visible and ultraviolet light hold a huge advantage for solar cell applications. The wide dielectric constant of double perovskites under study makes them capable for absorbing energy between 1 and 5 eV, and are suitable for solar power applications. (Cs2, K2, Rb2)PbCl6 have positive Seebeck coefficient, which reveals that p-type charge carriers are dominant for enhancing their performance. Cs2PbCl6 has positive thermal conductivity for both n-type and p-type character. (K2, Rb2)PbCl6 have positive thermal conductivity for n-type character. The complete analysis reveals that they are potentially significant candidates for future solar cells and energy harvesting devices.

Citation

karim BOUFERRACHE , , (2024-12-16), Computational Insights into the Stability, Mechanical, Optoelectronic, and Thermoelectric Characteristics Investigation on Lead-Based Double Perovskites of (Cs2, K2, Rb2)PbCl6: Promising Candidates for Optoelectronic Applications, Advanced Theory and Simulations, Vol:8, Issue:3, pages:2400938, WILEY ADVANCED

Hybrid organic, halide, and divalent metal double perovskites were computed in the cubic structure using GGA and mBJ-GGA functionals. Goldschmidt tolerance factor and octahedral factor, Helmholtz free energy and formation energy translate the structural, chemical and thermodynamic stability of compounds studied. The equilibrium lattice constant for and deviates from the experimental value by 4.3% and 3.1%. Elastic constants are significantly smaller due to their larger reticular distances and lower Coulomb forces and hardness. The high dynamic lattice anharmonicity reduces their electronic conductivity, which gives them a usage advantage in the thermoelectric field. predict the indirect band gap X-L nature, while that of is direct Γ-Γ. The band gap in the visible region provides an advantage for the energy harvesting property. The electronic transition in double perovskites under study takes place between Br-4p and K-4s orbitals. Hybrid organic-inorganic halide perovskites are excellent semiconductors

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karim BOUFERRACHE , MohamedAmine GHEBOULI , ,(2024-10-30), Thermal, optoelectronic of Organic-inorganic hexahalometalate hybrid single double perovskites semiconductors for solar energy applications,AT THE 1ST INTERNATIONAL CONFERENCE ON TECHNOLOGICAL APPLICATION OF MATERIALS (ICTAM'24),Sétif, Algeria

We analyse a detailed investigation of structure, electronic, optical, magnetic and thermoelectric properties of (Cs, Rb, K)2MnF6 double perovskites with cubic space group. The calculation method was the augmented plane-wave functions plus local orbitals as implemented in the WIEN2k code and the GGA followed by the most accurate GGA-mBJ as exchange potentials. The precision of our K2MnF6, Rb2MnF6 and Cs2MnF6 lattice constant compared with their available experimental data is in the range 1.2 % to 3.6 %. The calculated band gap of K2MnF6, Rb2MnF6 and Cs2MnF6 materials advantages them for use in light-emitting diode technology. These materials exhibit ferromagnetic behavior. The negative formation energy, free Helmholtz energy and the dispersion of phonons confirm their thermal, thermodynamic and dynamic stability. The calculated band gap of K2MnF6, Rb2MnF6 and Cs2MnF6 materials advantages them for use in light-emitting diode technology. The p-type charge carriers, direct band gap, and flat conduction and valence bands make them as good thermoelectric materials. The major contribution to the magnetization comes from the unfilled Mn-3d orbital. The high static dielectric constant reduces the recombination rate of charge carriers and the presence of absorption peaks in the ultraviolet region are advantageous in the exploitation in the optoelectronic field. The flat valence and conduction bands, high p-type conductivity, good thermoelectric parameters, as well as non-toxicity make these compounds mainly attractive in the thermoelectric application.

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karim BOUFERRACHE , MohamedAmine GHEBOULI , , (2024-07-14), Study of structural, elastic, electronic, optical, magnetic and thermoelectric characteristics of Hexafluoromanganets A2MnF6 (A= Cs, Rb, K) cubic double perovskites, Materials Science and Engineering: B, Vol:308, Issue:10, pages:117550, Elsevier

We use an ab-initio approach to analyze the structural, electronic band structure, and thermoelectric properties of titanium dioxide (TiO2 in rutile phase), and we then use rutile-TiO2 nanoparticles to determine its effects on sol-gel-produced polyvinyl alcohol/silicon dioxide (PVA/SiO2) hybrid films. The synthesis of hybrid films involved the incorporation of 1 % rutile-TiO2 nanoparticles in the PVA/SiO2 matrix. The thermoelectric properties of the resulting hybrid films were characterized by Seebeck coefficient measurements, as well as electrical and thermal conductivities. The synthesis of PVA/SiO2/Nano-TiO2 films was accomplished with success. The chemical bonds have amply demonstrated that the PVA backbone is connected to the (SiO2-TiO2) network. TGA testing indicates that hybrid films are more resistant to higher temperatures than pure PVA films. SiO2 nanoparticles reveal more effective loading to improve dielectric characteristics compared to TiO2. The best results are obtained in cases of mechanical, thermal and electrical insulation when both nanofillers are integrated into the polymer matrix. The findings show that the thermoelectric performance of PVA/SiO2 hybrid films is improved by the addition of (1 %) rutile-TiO2 nanoparticles in the rutile phase. This study provides insights into the potential applications of rutile-TiO2 nanoparticles in enhancing the thermoelectric properties of hybrid materials and opens up avenues for further research in this area, and contributes to the growing body of knowledge on enhancing the thermoelectric properties of materials by incorporating rutile-TiO2 nanoparticles into hybrid films synthesized by the sol-gel method.

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karim BOUFERRACHE , B Gueridi, , (2024-06-20), Physical properties of rutile-TiO2 Nanoparticles and effect on PVA/SiO2 Hybrid films synthesized by sol-gel method, High Energy Density Physics, Vol:52, Issue:1, pages:101122, Elsevier

First-principle calculations using the Wien2k code and the GGA-mBJ exchange potential were used in the study of the thermodynamic, dynamic, chemical and elastic stability, as well as the electronic, optical and thermoelectric properties of Cs2(Sn, Pt, Te)I6. The presence of an intermediate band in Cs2(Sn, Pt, Te)I6 semiconductors confirmed by absorption peaks appeared at photon energy corresponding to the band gap enhances the efficiency of solar cells. The ideal band gap, high dielectric constants and optimal absorption make the double perovskites under study perform well in solar cells. The calculated minimum formation energy, Helmholtz free energy and phonon modes through the first Brillouin zone for the investigated Cs2(Sn, Pt, Te)I6 family confirm their thermal, thermodynamic and dynamic stability. The acoustic phonon contribution modes come from the Cs-6s and I-5p electrons, while the Pt-6s, Sn-5p, Te-5p and I-5p electrons participate in the optical phonon modes. The narrowness of the upper valence band and the band gap in the visible region for advantage this double perovskite in energy harvesting. The geometric Goldschmidt tolerance factor value between 0.8 and 1.0 and octahedral factor 0.41 indicate that double perovskite is more stable.

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karim BOUFERRACHE , MohamedAmine GHEBOULI , , (2024-06-02), Thermal, optoelectronic and thermoelectric properties of inorganic double perovskites semiconductors Cs2 (Sn, Pt, Te) I6 for application as intermediate-band solar cells, Solid State Communications, Vol:389, Issue:10, pages:115522, Pergamon

Effect of functional on structural, elastic, optoelectronic and thermoelectric characteristics of semiconducting MgX2Se4 (X = Lu, Y) spinels has been realized by WIEN2k code. The lattice constant of MgY2Se4 is slightly greater than that of MgLu2Se4, and these quantities are slightly deviated from the experimental values, where the error does not exceed 1.3%. The cohesive energy proves that both spinels are chemically stable in the normal case, and this stability is more pronounced in MgLu2Y4. The large ionic radius of Lu compared to Y explains the high bulk modulus of MgY2Se4 as well as its hardness. The spinels under study have Г → Г direct band gap located between 1.178 and 1.4 eV for all the functionals, proving their semiconductor nature. Se-s, Y-d, Lu-d states in MgY2Se4 and MgLu2Se4 dominate the upper valence band, while the first conduction band located between Fermi level and 1.5 eV is empty. There is a strong coupling between Se-p–Lu-p sites for MgLu2Se4 and Se-p–Y-p states in MgY2Se4, which reflects their hybridization. The high absorption in the ultraviolet range, the band gap between 1 and 2.4 eV and the refractive index in the range of 2.29–2.61 favour these spinels as absorbers in solar cells. Peaks of all the optical quantities studied relating to the mBJ–GGA functional are shifted to the right compared with GGA and GGA+SO approximations. The thermoelectric parameters were investigated as a function of photon energy and temperature using GGA+SO functional.

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karim BOUFERRACHE , MohamedAmine GHEBOULI , , (2024-05-18), Effect of functional on structural, elastic stability, optoelectronic and thermoelectric characteristics of semiconducting MgX2Se4 (X= Lu, Y) spinels, Bulletin of Materials Science, Vol:47, Issue:2, pages:14, Indian Academy of Sciences

Double perovskite semiconductors have emerged as promising materials for next-generation optoelectronic and energy-harvesting applications due to their tunable electronic properties and structural stability. In this study, we investigate the optoelectronic, thermal, and thermoelectric properties of Cs2XI6 (X = Sn, Pt, Te) double perovskites using first-principles density functional theory (DFT) calculations. The electronic band structures reveal the presence of intermediate bands in Cs2XI6, which are crucial for enhancing the efficiency of intermediate-band solar cells (IBSCs) by enabling sub-bandgap photon absorption. The calculated bandgaps and optical absorption spectra demonstrate that these materials exhibit strong light absorption in the visible and near-infrared regions, making them suitable for solar energy conversion. Furthermore, the thermal properties, including lattice thermal conductivity and heat capacity, are analyzed to assess their thermal management capabilities. The thermoelectric performance is evaluated through the calculation of the Seebeck coefficient, electrical conductivity, and power factor, indicating their potential for waste heat recovery applications. Our results suggest that Cs2XI6 perovskites, particularly Cs2SnI6 and Cs2PtI6, exhibit excellent optoelectronic and thermoelectric properties, making them strong candidates for intermediate-band solar cells and other energy-related technologies. This study provides valuable insights into the design and optimization of double perovskite materials for sustainable energy applications.

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karim BOUFERRACHE , ,(2024-05-09), Exploring the Optoelectronic, Thermal, and Thermoelectric Characteristics of Double Perovskite Semic Conductors Cs2XI6 (X = (Sn, Pt, Te) for Potential Application in Intermediate-band Solar-Cell,The Second International Conference on Electrochemical Sciences and Technology Certificate of Participation "ICEST 2024",Setif 1 University-Ferhat ABBAS,

Hybrid organic-inorganic double perovskites have garnered significant attention as promising materials for solar energy applications due to their tunable optoelectronic properties, structural versatility, and potential for low-cost fabrication. In this work, we explore the structural, electronic, and optical properties of K2(Sn,Pt,Te)Br6 hexahalometallate single crystals using a combination of experimental synthesis and first-principles density functional theory (DFT) calculations. The synthesized single crystals exhibit a cubic double perovskite structure with high crystallinity and stability, as confirmed by X-ray diffraction (XRD) and scanning electron microscopy (SEM). Electronic band structure calculations reveal direct and indirect bandgaps in the visible range, making these materials suitable for efficient light absorption in solar cells. The presence of organic cations in the hybrid structure enhances charge carrier mobility and reduces recombination losses, as evidenced by photoluminescence (PL) and time-resolved spectroscopy. Optical absorption measurements demonstrate strong absorption coefficients in the ultraviolet-visible (UV-Vis) region, highlighting their potential for photovoltaic applications. Additionally, the thermal stability and defect tolerance of K2(Sn,Pt,Te)Br6 perovskites are investigated, showing excellent resistance to environmental degradation. Our findings suggest that these hybrid hexahalometallate double perovskites are promising candidates for next-generation solar energy technologies, offering a pathway toward high-efficiency, low-cost, and stable photovoltaic devices.

Citation

MohamedAmine GHEBOULI , karim BOUFERRACHE , ,(2024-05-08), Hybrid organic-inorganic K2(Sn,Pt,Te)Br6 hexahalometallate single crystals double perovskites semiconducting materials for solar energy applications,The Second International Conference on Electrochemical Sciences and Technology Certificate of Participation "ICEST 2024",Setif 1 University-Ferhat ABBAS, ALGERIA Faculty of Technology

The main objective of this research is the explanation of the replacement of feldspar limestone imported from Spain with recycled automotive glass, in order to reduce waste and promote environmental sustainability. Details and efforts of making porcelain ceramics from local raw materials such as quartz, kaolin and glass are also given. Replacing the feldspar with reclaimed automotive glass shows the effect of the Na2O and CaO solvents contained in the glass on the sintering and crystallization of the studied porcelain. The results showed that the added glass contributes to the reduction of the density and the acceleration of the sintering process, by occupying the sites of the open spaces, observed in the samples not containing feldspars. By reaching a nonporous ratio at a temperature of 1000∘C, the melting of the material is accelerated due to the dissolved oxides it contains, in addition to the linear shrinkage rate in samples that contain a lot of glass reaching the normal level of porcelain (about 12%) at low temperature compared to ordinary porcelain

Citation

karim BOUFERRACHE , , (2024-04-30), Sustainable porcelain ceramics production using local raw materials and recycled automotive glass, Modern Physics Letters B, Vol:38, Issue:12, pages:2450064, World Scientific Publishing Company

Structural, elastic, mechanical and electronic properties of pure and zinc-doped SrTiO3 at the concentration in the range (1–10%) are studied by first-principles calculations. The structural parameters of synthesized compounds agree well with the standard data depicting the growth of stable compounds. A slight obvious increase in the lattice constant of 3.9245Å is observed in Zn-doped SrTiO3 due to the deviation of the atomic radii of Zn and Ti. Elastic constants and mechanical parameters of SrTiO3 are closer to their available theoretical and experimental data. The investigated compounds exhibit brittle behavior for all Zn ratios. The doping zinc concentration reduces the indirect band gap value. The doping concentration 2%, gives a band gap value closer to the experimental one. The band gap of pure SrTiO3 is 1.827eV and after doping with Zn for concentration from 1% to 10%, the optimized values are 1.970, 1.886, 1.802, 1.718, 1.635, 1.552, 1.470, 1.389, 1.310, 1.231 and 1.154eV.

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MohamedAmine GHEBOULI , karim BOUFERRACHE , F Benlakhdar, Z Zerrougui, , (2024-01-10), Structural, elastic, mechanical and optoelectronic properties of zinc-doped SrTiO3 perovskite compounds, Modern Physics Letters B, Vol:38, Issue:1, pages:2350200, World Scientific Publishing Company

The crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M = Se, Sn, Te and Ti) cubic double perovskites are studied within GGA, GGA-mBJ and EV-GGA functionals. The M − Cl bond lengths are shorter and especially in Cs2TiCl6 double perovskite, which reflects the strong interaction between M and Cl atoms and this is correlated with its better chemical stability. The negativity of formation energy and Helmholtz free energy and no imaginary phonon modes throughout the Brillouin zone confirm the thermal, thermodynamic and dynamical stability of these double perovskites. Semiconductors Cs2MCl6 (M = Se, Sn, Te and Ti) double perovskites with flat conduction and valence bands, and an indirect band gap are p-type carriers. A high Seebeck coefficient, adequate ZT values ​​and non-toxicity make these compounds attractive for thermoelectric applications at high temperature and spintronic technology. The empty first conduction band corresponds to their band gap, and the transition occurs from Cl-p to (Se-p, Sn-p, Te-p and Ti-d). The high static dielectric constant and the intense peak of the real part in the ultraviolet energy range favor less the recombination rate of charge carriers and their use in optoelectronic devices. The indirect band gap, high absorption in ultraviolet energy, high static refractive index make these cubic double perovskites as ideal materials for solar cell applications.

Citation

karim BOUFERRACHE , MohamedAmine GHEBOULI , , (2024-01-01), Crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M= Se, Sn, Te and Ti) cubic double perovskites, Results in Physics, Vol:56, Issue:56, pages:107138, Elsevier

By first-principles calculations with density functional theory and a pseudopotential approach, the structural, electronic, and optical properties of the anhydrous 4C16H10Br2O2 Bis (2-Bromobenzoyl) Methane crystals in Pbnc (N°60) and P21/c (N°14) space group are investigated. All computations are determined by a generalized gradient approximation, local density approximation and an ultra-soft pseudopotential. The calculated equilibrium parameters are in good agreement with their available experimental data. This calculation shows that the GGA/PW91 functional overestimate the lattice constant, unlike the LDA/CA-PZ. The Br–C bond distance of 1.856 (1.902) Å is comparable with experimental value of 1.901 (1.896) Å in Pbnc (P21/c) space groups. The direct band gap nature is obtained for both space groups Pbnc and P21/c, since the maximum of the valence band and the minimum of the conduction band are both situated at the YA center.

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MohamedAmine GHEBOULI , karim BOUFERRACHE , R. Boudissa, Z. Zerrougui, , (2023-12-05), Prediction study of structural, electronic and optical properties of 4C 16 H 10 Br 2 O 2 Bis (m-bromobenzoyl) methane crystals, Biochemistry and Biophysics Reports, Vol:37, Issue:, pages:101601, Elsevier

The fully spin-polarized Quaternary Heusler alloys CoFeXAs (X = Cr, Mn, and V) exhibit half-metallic stability along with a low direct band gap, high ultraviolet light absorption, significant spin polarization, According to the Slater-Pauling rule, CoFeCrAs, CoFeMnAs, and CoFeVAs display integer magnetic moments of 4 μB, 5 μB, and 3 μB, respectively. The minimal energy configuration favors the type I CoFeVAs alloy over the type III CoFeCrAs and CoFeMnAs alloys. In the case of CoFeCrAs and CoFeMnAs alloys, there is no minority-spin band gap near the Fermi level, indicating their classification as direct Г–Г band gap semiconductors. The strong hybridization of three-dimensional Co, Fe, and Mn atoms, with minimal input from V and As atoms, is evident. Parallel magnetic moments in Co, Fe, Cr, and Mn lead to ferromagnetic interactions, imparting ferromagnetic characteristics to these elements.

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karim BOUFERRACHE , ,(2023-12-02), The structural properties optoelectronic characteristics and magnetic behaviour of CoFeMtAs quaternary Heusler alloys(Mt standing Mn,Cr andV),the 1st National Conference on Physics and it's Applications,Higher normal school Bousaada

The crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M = Se, Sn, Te and Ti) cubic double perovskites are studied within GGA, GGA-mBJ and EV-GGA functionals. The M − Cl bond lengths are shorter and especially in Cs2TiCl6 double perovskite, which reflects the strong interaction between M and Cl atoms and this is correlated with its better chemical stability. The negativity of formation energy and Helmholtz free energy and no imaginary phonon modes throughout the Brillouin zone confirm the thermal, thermodynamic and dynamical stability of these double perovskites. Semiconductors Cs2MCl6 (M = Se, Sn, Te and Ti) double perovskites with flat conduction and valence bands, and an indirect band gap are p-type carriers. A high Seebeck coefficient, adequate ZT values ​​and non-toxicity make these compounds attractive for thermoelectric applications at high temperature and spintronic technology. The empty first conduction band corresponds to their band gap, and the transition occurs from Cl-p to (Se-p, Sn-p, Te-p and Ti-d). The high static dielectric constant and the intense peak of the real part in the ultraviolet energy range favor less the recombination rate of charge carriers and their use in optoelectronic devices. The indirect band gap, high absorption in ultraviolet energy, high static refractive index make these cubic double perovskites as ideal materials for solar cell applications.

Citation

karim BOUFERRACHE , , (2023-11-25), Crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M = Se, Sn, Te and Ti) cubic double perovskites, Results in Physics, Vol:56, Issue:, pages:107138, Elseiver

In the pursuit of sustainable porcelain production, this research examines the potential of using recovered automotive glass as a substitute for traditional feldspar, specifically feldspar imported from Spain. Porcelain samples were sintered at different temperatures and with varied proportions of automotive glass. The crystalline phases formed post-sintering were determined through X-ray diffraction and quantified by dissolving the porcelain in concentrated hydrofluoric acid. Results revealed that the inclusion of automotive glass, owing to its dissolved oxide content, accelerated the porcelain melting process and led to an increase in the vitreous phase. Notably, anorthite phases became dominant and mullite formation was evident at 1100 °C, stabilizing in samples G00 and G10, and then increasing at 1200 °C due to the emergence of secondary mullite. This secondary mullite forms from the residual silica after the …

Citation

karim BOUFERRACHE , , (2023-11-22), Effect of temperature and glass content on crystalline phases in porcelain sintered with recovered automotive glass, Heliyon, Vol:9, Issue:12, pages:122, Elsevier

The Quaternary Heusler alloys CoFeXAs (X = Cr, Mn and V) fully spin-polarized with half-metallic stability, show low direct band gap, high absorption in the ultraviolet light, high spin polarization and adequate Seebeck coefficient. CoFeCrAs, CoFeMnAs and CoFeVAs have an integer magnetic moment of 4 μB, 5 μB and 3 μB according to the Slater-Pauling rule. The obtained minimal energy favors the type I CoFeVAs alloy over the type III CoFeCrAs and CoFeMnAs alloys. For CoFeCrAs and CoFeMnAs alloys, there is no band gap close to the Fermi level in the minority-spin, suggesting that they are direct Г–Г band gap semiconductors. Three-dimensional Co, Fe, and Mn atoms hybridized strongly, with little input from V and As atoms. Co, Fe, Cr, and Mn all have parallel magnetic moments, which results in ferromagnetic interactions between these atoms and gives these elements their ferromagnetic character.

Citation

karim BOUFERRACHE , , (2023-11-16), Structural stability, opto-electronic, magnetic and thermoelectric properties of half-metallic ferromagnets quaternary Heusler alloys CoFeXAs (X= Mn, Cr and V), Solid State Communications, Vol:141, Issue:, pages:115366, Pergamon

The main objective of this research is the explanation of the replacement of feldspar limestone imported from Spain with recycled automotive glass, in order to reduce waste and promote environmental sustainability. Details and efforts of making porcelain ceramics from local raw materials such as quartz, kaolin and glass are also given. Replacing the feldspar with reclaimed automotive glass shows the effect of the Na2O and CaO solvents contained in the glass on the sintering and crystallization of the studied porcelain. The results showed that the added glass contributes to the reduction of the density and the acceleration of the sintering process, by occupying the sites of the open spaces, observed in the samples not containing feldspars. By reaching a nonporous ratio at a temperature of 1000∘C, the melting of the material is accelerated due to the dissolved oxides it contains, in addition to the linear shrinkage rate …

Citation

karim BOUFERRACHE , A. Djemli, H. Belhouchet,, A. Faci, M. A. Ghebouli, , (2023-10-13), Sustainable porcelain ceramics production using local raw materials and recycled automotive glass, Modern Physics Letters B, Vol:7, Issue:, pages:2450064, World Scientific Publishing Company

Structural, elastic, mechanical and electronic properties of pure and zinc-doped SrTiO3 at the concentration in the range (1–10%) are studied by first-principles calculations. The structural parameters of synthesized compounds agree well with the standard data depicting the growth of stable compounds. A slight obvious increase in the lattice constant of 3.9245Å is observed in Zn-doped SrTiO3 due to the deviation of the atomic radii of Zn and Ti. Elastic constants and mechanical parameters of SrTiO3 are closer to their available theoretical and experimental data. The investigated compounds exhibit brittle behavior for all Zn ratios. The doping zinc concentration reduces the indirect band gap value. The doping concentration 2%, gives a band gap value closer to the experimental one. The band gap of pure SrTiO3 is 1.827eV and after doping with Zn for concentration from 1% to 10%, the optimized values are 1.970, 1.886, 1.802, 1.718, 1.635, 1.552, 1.470, 1.389, 1.310, 1.231 and 1.154eV.

Citation

karim BOUFERRACHE , , (2023-08-14), Structural, elastic, mechanical and optoelectronic properties of zinc-doped SrTiO3 perovskite compounds, Modern Physics Letters B, Vol:100, Issue:50, pages:2350200, World Scientific Publishing Company

All studied properties of FeX (X = Pt, Pd) in austenitic and martensitic phases are investigated within Local Spin Density Approximation as exchange functional. The structural parameters at equilibrium for ferromagnetic tetragonal FePt and FePd a = 3.911 Å, c = 3.842 Å and a = 3.816 Å, c = 3.736 Å, and the lattice constant for ferromagnetic cubic FePt and FePd a = 4.9304 Å and a = 4.905 Å agree well with their available theoretical and experimental data. FePd and FePt formation enthalpy of the martensitic phase was −12625.73 eV and −39414.97 eV, while in the austenitic phase it was −12625.33 eV and −39413.97 eV. The rock-salt FePd (tetragonal FePt) is more stable than tetragonal FePd (rock-salt FePt). For both compounds, the anisotropy is more pronounced in the martensitic phase.

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karim BOUFERRACHE , Z Zerrougui,, , (2023-07-01), Study of structural, elastic, mechanical, electronic and magnetic properties of FeX (X= Pt, Pd) austenitic and martensitic phases, Solid State Sciences, Vol:141, Issue:, pages:107211, Elsevier Masson

Ab-initio simulations based on density functional theory as contained in the WIEN2k code using GGA, GGA+U, and mBJ approximations were used to perform the calculations. The energy of cohesion is minimal for FeMnCrSb, indicating that it is the most stable structure, with a lattice constant of 5.95 Å and 6.2184 Å for GGA and GGA+U. The ferromagnetic state is less stable than ferrimagnetic states in all studied quaternary Heusler. All the band structures are metallic, with the exception of the spin up case using GGA+U and mBJ approaches, where the semiconducting character is predicted. The amount of absorption and band gap validates the candidature of CoFeCrAl, CoFeMnSi, CoMnCrSi, and FeMnCrSb as absorber materials for photovoltaic devices. The high values of 0.8, 0.9, 0.95 and 1 for figure of merit (ZT) at 300 K were obtained for CoFeMnSi, CoFeCrAl, CoMnCrSi, and FeMnCrSb allowing their use in spintronic and thermo- electric applications. The resistivity of studied quaternary alloys is little sensitive to the tem- perature, while the electronic conductivity and power factor are proportional to the temperature.

Citation

karim BOUFERRACHE , karim BOUFERRACHE , , (2023-01-03), Stability, electronic band structure, magnetic, optical and thermoelectric properties of CoXCrZ (X = Fe, Mn and Z = Al, Si) and FeMnCrSb quaternary Heusler, Chinese Journal of Physics 5.8 CiteScore, Vol:81, Issue:81, pages:303, ELSEVIER

Ab-initio simulations based on density functional theory as contained in the WIEN2k code using GGA, GGA+U, and mBJ approximations were used to perform the calculations. The energy of cohesion is minimal for FeMnCrSb, indicating that it is the most stable structure, with a lattice constant of 5.95 Å and 6.2184 Å for GGA and GGA+U. The ferromagnetic state is less stable than ferrimagnetic states in all studied quaternary Heusler. All the band structures are metallic, with the exception of the spin up case using GGA+U and mBJ approaches, where the semiconducting character is predicted. The amount of absorption and band gap validates the candidature of CoFeCrAl, CoFeMnSi, CoMnCrSi, and FeMnCrSb as absorber materials for photovoltaic devices. The high values of 0.8, 0.9, 0.95 and 1 for figure of merit (ZT) at 300 K were obtained for CoFeMnSi, CoFeCrAl, CoMnCrSi, and FeMnCrSb allowing their use in spintronic and thermo- electric applications. The resistivity of studied quaternary alloys is little sensitive to the tem- perature, while the electronic conductivity and power factor are proportional to the temperature.

Citation

karim BOUFERRACHE , karim BOUFERRACHE , , (2023-01-03), Stability, electronic band structure, magnetic, optical and thermoelectric properties of CoXCrZ (X = Fe, Mn and Z = Al, Si) and FeMnCrSb quaternary Heusler, Chinese Journal of Physics 5.8 CiteScore, Vol:81, Issue:81, pages:303, ELSEVIER

The functionals mBJ-LDA and mBJ-GGA result in high band gaps. BiGaO3 contains covalent bonds due to the mixing of O 2p states with the Bi and Ga s,p states. The Bi breadth PDOS was obviously less in the valence band region compared to Ga and O, with fewer peaks than there were for Ga and consequently Ga-O hybridization is more powerful than Bi-O hybridization. All optical spectra obtained by using mBJ-GGA and EV-GGA approaches have the same profile. At the same energy as the indirect M-X band gap values of 2.24 and 2.56 eV for EV-GGA and mBJ-GGA, the imaginary component reaches non-zero magnitude. The increase in temperature from 300 to 800 K reduces the Seebeck coefficient in BiGaO3 from (3000 to 1500) μV/K. As p-type and n-type ZT have similar values, BiGaO3 has the same thermoelectric efficiency whether it is p-type or n-type.

Citation

karim BOUFERRACHE , , (2022-05-10), The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties, Chemical Physics Impact, Vol:5, Issue:4, pages:100110, Elsiver

The objective of this work concerns the enrichment of the base of exactly solvable spatially variable potentials and masses of the Schrödinger equation, and to give a tool for the analysis of transport phenomenon in semiconductor heterostructures. That became essential for the prediction of the performances of these new materials. In these materials, the effective mass of the charge carriers depends on the position. Then the problem of the choice of the generalized hamiltonian with position-dependent mass is posed. We study a one-dimensional system with trapezoidal potential and mass barriers to surround the hamiltonian suggested by Von Roos: We have calculated the wave’s functions resulting from the generalized Schrödinger equation for various shapes of position-dependent potentials and masses. We have deducted the transmission and reflection coefficients. And afterward, we study the influence of the choice of the ambiguity parameters and used in the literature on the behavior of the transmission coefficients according to energy.

Citation

karim BOUFERRACHE , ,(2021), Calculation of the transmission coefficients for a trapezoidal barrier in potential and in mass for the Hamiltonian generalized to masses depending on the position,séminaire international sur les sciences de la matiere (physique et chimie) organisé par Algerian Journal of Engineering, Architecture and Urbanism le 17 et 18 Septembre 2021,Université USTO, Bir El Djir, Oran

he structural, electronic and optical properties of CuGaX2(X=S,Se) crystals with a chalcopyrite structure were investigated using first principles projector augmented wave (PAW) method with the PBE-GGA functional and the modified Becke-Johnson (mBJ) potential including the The results show finite band gaps in all the compounds with mBJ found to have indirect band gaps, and the tellurides are effective direct band-gap semiconductors. The calculated optical quantites using mBJ and SOC show low energy loss and reflectivity, and high absorption capability in the infrared and visible regions for CuGaX2(X=S,Se) which suggest potentials of using these compounds for solar cell applications.

Citation

karim BOUFERRACHE , ,(2020-09-03), the study of electronic and opticl proprties of ternary semiconductors CuGaX2(X=S,Se),CNTEA1-2020,university of m'sila

We report ab initio investigation of structural, electronic, magnetic and optical properties of the NiFe 2 O 4 compound. Hubbard parameters are computed for both Ni and Fe atoms. Employing generalized gradient approximation (GGA) and GGA+ U approximations and taking into consideration four possible types of atomic arrangements, we identify the most stable structural–magnetic configuration of the system. Interestingly, the inverse spinel NiFe 2 O 4 compound is found to exhibit a ferrimagnetic structure. The ground state structural lattice parameters and the interatomic distances of spinel NiFe 2 O 4 compound are computed. Furthermore, band structure calculations demonstrate that NiFe 2 O 4 compound exhibits large band gaps in both spin configurations with a large magnetic moment. Energetically, ferrite nickel favors the inverse spinel phase in which Fe and Ni cations in either octahedral or tetrahedral sites …

Citation

karim BOUFERRACHE , , (2020), Electronic structure, magnetic and optic properties of spinel compound NiFe2O4, Semiconductor Science and Technology, Vol:35, Issue:9, pages:095013, IOP Publishing

Cation disorder in cobalt ferrite spinels have significant effects on its electronic, magnetic and optic behavior. The cations inversion effect between tetrahedral (T d) and the octahedral (O h) positions on electronic and magnetism in Co 1− y Fe y (Co y Fe 2− y) O 4 with 0≤ y≤ 1 cobalt ferrites is reported. It is found that cobalt ferrites exhibit strong ferrimagnetic ordering between both sites (O h) and (T d). In addition, It is concluded that the arrangement of the Co (O h)-Fe (T d) pair is preferred and total energy depen d strongly on the occupation of Co and Fe on (T d) and (O h) positions respectively. A moderate tendency for cation inversion in the compound under study is obtained within GGA+ U. The results also show while the magnetic moment of Co tet/Fe octa or Co octa/Fe tetra almost is constant, the total spin magnetic moment decreases linearly with y from 7.00 μ B for y= 0 up to 3.00 μ B for y= 1. It is noted that the …

Citation

karim BOUFERRACHE , , (2020), Cation distribution effect on electronic, magnetic structure and optic properties in cobalt ferrites (Co1− yFey) Tet (CoyFe2− y) OctO4 with disordered spinel structure, Physica Scripta, Vol:95, Issue:10, pages:105801, IOP Publishing