NADIR Bouarissa
نذير بوعريسة
nadir.bouarissa@univ-msila.dz
0552624855
- Teaching service - Common trunk Nature and Life Sciences
- Faculty of Sciences
- Grade Prof
About Me
Location
Msila, Msila
Msila, ALGERIA
Code RFIDE- 1972-10-13 00:00:00
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NADIR Bouarissa birthday
- 2026-02-25
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2026-02-25
Structural, morphological, wettability, optical and electrical properties of Au-doped Co3O4
Co3O4 and Au-doped Co3O4 thin films with various Au contents (x = 1, 1.5, and 2 wt%) were successfully synthesized by spray pyrolysis method at 400 °C. X-ray diffraction confirmed the preservation of the cubic spinel Co3O4 structure up to 1 wt% Au, while a secondary CoO phase appeared at higher doping levels. The crystallite size increased from 6.34 nm (pure Co3O4) to 9.19 nm (1 wt% Au), indicating improved crystallinity. FTIR spectroscopy further confirmed the spinel vibrational modes and the presence of the CoO secondary phase. AFM revealed that the surface roughness increased with 1 wt% Au, then decreased with higher Au concentrations, in agreement with the contact angle (CA) results. The 1 wt% Au-doped film exhibited hydrophobic behavior (CA > 90°), while the others remained hydrophilic. Optical analysis showed a non-linear variation in transmittance and a redshift in the band gap (Eg1 = 1.42 eV, Eg2 = 2.07 eV for 2 wt% Au), attributed to impurity level formation. The lowest resistivity (6.9 × 10−1 Ω.cm) was obtained for the 1 wt% Au sample. Furthermore, the 1 wt% Au–Co3O4/ZnO/FTO/Glass heterojunction displayed rectifying I–V characteristics with an ideality factor of 1.65, confirming its diode-like behavior. These findings highlight the promising potential of Au-doped Co3O4 thin films for optoelectronic and photovoltaic device applications.
Citation
NADIR Bouarissa , Warda Darenfad, Younes Nezzari, Noubeil Guermat, Kamel Mirouh, Amor Azizi, , (2026-02-25), Structural, morphological, wettability, optical and electrical properties of Au-doped Co3O4, Molecular Structure, Vol:1353, Issue:, pages:144633, Elsevier
- 2026-01-01
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2026-01-01
Strain-engineered electronic and thermoelectric properties of ZrX2 (X=S, Se) monolayers: A first-principles study
Through comprehensive first-principles calculations coupled with Boltzmann transport theory, we systematically investigate the strain-dependent structural, mechanical, electronic, and thermoelectric properties of monolayer ZrX2 (X = S, Se). Our mechanical analysis reveals both materials maintain exceptional stability under biaxial strains ranging from −10 % to +10 %, with ZrS2 exhibiting superior mechanical robustness as evidenced by its higher Young's modulus (73.95 N/m) compared to ZrSe2 (63.70 N/m). Detailed electronic structure calculations employing the TB-mBJ potential demonstrate these monolayers are indirect band gap semiconductors, with fundamental gaps of 1.8 eV for ZrS2 and 1.16 eV for ZrSe2. Notably, compressive strain induces dramatic electronic transitions, reducing the band gap progressively until ZrSe2 undergoes a complete semiconductor-to-metal transition at −10 % strain. The thermoelectric transport properties show remarkable strain sensitivity. Applied biaxial strain enhances the power factor by an order of magnitude, reaching exceptional values of 2.4 × 1011 W/mK2s for ZrSe2 at −6 % strain. Comparative analysis reveals n-type doping consistently outperforms p-type configurations in thermoelectric efficiency across all strain conditions. These enhancements originate from strain-induced modifications to both electronic band structures and carrier scattering mechanisms. Our combined mechanical, electronic, and thermoelectric characterization provides fundamental insights into the strain-response of ZrX2 monolayers, demonstrating their exceptional tunability for next-generation flexible electronics, strain sensors, and high-efficiency energy conversion devices. The comprehensive dataset presented here establishes a foundation for future experimental investigations and device applications of these promising 2D materials.
Citation
NADIR Bouarissa , Khatir Ouail, Samia Ferahtia, Salima Saib, , (2026-01-01), Strain-engineered electronic and thermoelectric properties of ZrX2 (X=S, Se) monolayers: A first-principles study, Physica E: Low-dimensional Systems and Nanostructures, Vol:175, Issue:, pages:116384, Elsevier
- 2025-12-03
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2025-12-03
Structural, morphological, wettability, optical and electrical properties of Au-doped Co3O4
Co3O4 and Au-doped Co3O4 thin films with various Au contents (x = 1, 1.5, and 2 wt%) were successfully synthesized by spray pyrolysis method at 400 ◦C. X-ray diffraction confirmed the preservation of the cubic spinel Co3O4 structure up to 1 wt% Au, while a secondary CoO phase appeared at higher doping levels. The crystallite size increased from 6.34 nm (pure Co3O4) to 9.19 nm (1 wt% Au), indicating improved crystallinity. FTIR spectroscopy further confirmed the spinel vibrational modes and the presence of the CoO secondary phase. AFM revealed that the surface roughness increased with 1 wt% Au, then decreased with higher Au concentrations, in agreement with the contact angle (CA) results. The 1 wt% Au-doped film exhibited hydrophobic behavior (CA > 90◦), while the others remained hydrophilic. Optical analysis showed a non-linear variation in transmittance and a redshift in the band gap (Eg1 = 1.42 eV, Eg2 = 2.07 eV for 2 wt% Au), attributed to impurity level formation. The lowest resistivity (6.9 × 10 1 Ω.cm) was obtained for the 1 wt% Au sample. Furthermore, the 1 wt% Au–Co3O4/ZnO/FTO/Glass heterojunction displayed rectifying I–V characteristics with an ideality factor of 1.65, confirming its diode-like behavior. These findings highlight the promising potential of Au-doped Co3O4 thin films for optoelectronic and photovoltaic device applications.
Citation
Noubeil GUERMAT , NADIR Bouarissa , warda Darenfad, Younes Nezzari, Kamel Mirouh, Amor Azizi, , (2025-12-03), Structural, morphological, wettability, optical and electrical properties of Au-doped Co3O4, Journal of Molecular Structure, Vol:1353, Issue:, pages:144633, Elsevier
- 2025-10-09
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2025-10-09
Material properties of zinc-blende CdSe under pressure: phase stability, mechanical behaviour, dielectric response, and polaron effects from first principles
We investigate the phase stability, elastic properties, dynamical behavior, dielectric response, and polaron characteristics of zinc-blende CdSe under hydrostatic pressure using first-principles calculations within the generalized gradient approximation (GGA). The computed zinc-blende to rock-salt phase transition occurs at 2.65 GPa, consistent with experiment. Elastic constants C11 and C12 increase with pressure, while C44 decreases. The static dielectric constant decreases under pressure, whereas the high-frequency constant rises. Phonon dispersion shows all modes remain positive up to 3 GPa, confirming dynamical stability. The piezoelectric constant increases linearly from 0.82 to 0.92 C/m² in the 0-3 GPa range. Both electron and polaron effective masses increase with pressure, while the Fröhlich coupling parameter decreases, indicating weaker electron-phonon interaction. These findings provide detailed insight into the mechanical, dielectric, and transport properties of CdSe under compression, emphasizing its potential for pressure-tunable optoelectronic applications.
Citation
NADIR Bouarissa , FOUZI Amari , SALIMA Saib , , (2025-10-09), Material properties of zinc-blende CdSe under pressure: phase stability, mechanical behaviour, dielectric response, and polaron effects from first principles, Phase Transitions, Vol:98, Issue:12, pages:623-638, Taylor & Francis Online
- 2025-09-16
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2025-09-16
Ab Initio Investigation of Physical Properties of Ferromagnetic Manganese Selenide in the Zinc-Blende and Rock-Salt Structures under Hydrostatic Pressure
This work presents a thorough analysis of the electronic, optical, and thermodynamic characteristics of ferromagnetic manganese selenide (MnSe) in both zinc-blende and rock-salt phases. Utilizing plane wave pseudo-potential calculations within the framework of spin-polarized density functional theory, our analysis offers a comprehensive evaluation. The calculated lattice parameters demonstrate a high level of concordance with available experimental data. Our findings indicate that MnSe compounds are semiconductors, as determined by their electronic band structures and density of states. Significant observations include the reduction in magnetic moments under increasing pressure, up to 10 GPa. Furthermore, we provide a detailed analysis of energy-dependent linear optical functions, including the complex dielectric function, complex refractive index, and reflectivity, and discuss their implications. Along with providing forecasts and in-depth discussions, our work clarifies the dependency of several thermodynamic variables on temperature and pressure for the compounds under investigation, including the bulk modulus, heat capacity, and thermal expansion coefficient.
Citation
NADIR Bouarissa , FOUZI Amari , SALIMA Saib , Adel Allal, , (2025-09-16), Ab Initio Investigation of Physical Properties of Ferromagnetic Manganese Selenide in the Zinc-Blende and Rock-Salt Structures under Hydrostatic Pressure, Physics of the Solid State, Vol:67, Issue:, pages:783–794, Springer Nature
- 2025-09-05
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2025-09-05
Effect Of Bee-Pollen Extract On the Green Synthesis Of CuO Nanoparticles
The environmentally friendly synthesis of cupric oxide nanoparticles using biological approaches has shown great promise as an alternative to expensive and user-unfriendly conventional methods. In this study, bee pollen extract was used for the first time as a simple and economical method for the biosynthesis of CuO nanoparticles at room temperature without the adding of harmful chemical solvents. The effect of the amount of BP on the structural, optical, and morphological properties of CuO nanoparticles was examined using different analytical methods. According to the XRD results, CuO nanoparticles prepared with the lowest amount of BP exhibited the smallest average size (19.57 nm), maximum dislocation and micro strain density, and a high degree of crystallinity. FTIR results confirmed that the Cu–O bond was formed by the possible functional groups of the biomolecules present in the bee pollen extract. UV and visible emission peaks were observed in the PL spectra, demonstrating the good optical properties of the BP products. It was found that the optical energy band gap decreased from 1.485 eV to 1.408 eV as the amount of BP increased. Moreover, the amount of BP significantly influenced the morphological properties of the CuO nanoparticles. At low amounts, spherical and pseudo-spherical shapes of CuO nanoparticles were observed, while at higher amounts, strong aggregation/agglomeration of these nanoparticles was observed. The purity of the as-synthesized CuO nanoparticles was assessed by EDX characterization.
Citation
NADIR Bouarissa , Fatima Djeghloul, Y. Messai, Youcef Medkour, A. Zahir, A. Djabou, A. Manseri, A. Zouaoui, , (2025-09-05), Effect Of Bee-Pollen Extract On the Green Synthesis Of CuO Nanoparticles, The European Physical Journal B, Vol:98, Issue:, pages:180, Springer Nature
- 2025-08-26
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2025-08-26
Computational investigation of structural, mechanical, electronic, thermodynamic, and lattice dynamical properties of α-phase LiGaSi1-xCx alloys for advanced energy applications
A comprehensive first-principles investigation has been conducted on the α-phase LiGaSi1−xCx alloyto explore its structural, mechanical, electronic, thermodynamic, and lattice dynamical properties.The study employs density functional theory (DFT) within the plane-wave pseudopotential method,using the alchemical mixing approximation as implemented in the ABINIT code. Ground-stateproperties, including lattice constants, bulk modulus, elastic constants (Cij), Young’s modulus (E),shear modulus (G), and energy gaps, were calculated for the parent compounds LiGaSi and LiGaC,showing strong agreement with previously reported theoretical results. For the LiGaSi1−xCx alloy,these properties are reported here for the first time, providing new insights into its compositionaldependence and mechanical stability. Electronic structure analysis, performed using the Tran–Blahamodified Becke–Johnson (TB-mBJ) exchange–correlation potential, reveals that the alloy exhibits anindirect bandgap (Γ to X) across all compositions, with the bandgap tunable from 0.59 eV to 1.51 eVdepending on the carbon content. This tunability suggests promising potential for optoelectronicapplications such as photosensors and light-emitting diodes (LEDs). Thermodynamic properties,including unit cell volume, bulk modulus, thermal expansion coefficient, heat capacity, and entropy,were examined as functions of temperature and carbon concentration. Phonon dispersion relationsand phonon frequency analyses confirm the dynamical stability of the α-phase LiGaSi1−xCx alloyacross the full compositional range studied.
Citation
NADIR Bouarissa , SALIMA Saib , Samia BEN YETTOU , Bachiri Zeyneb, , (2025-08-26), Computational investigation of structural, mechanical, electronic, thermodynamic, and lattice dynamical properties of α-phase LiGaSi1-xCx alloys for advanced energy applications, Physica Scripta, Vol:100, Issue:, pages:085998, IOP Science
- 2025-08-09
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2025-08-09
High-pressure insights into the material properties of cerium carbide
We have conducted a comprehensive first-principles investigation of the electronic structure, elastic properties, lattice dynamics, thermodynamic behavior, and superconductivity of cerium carbide (CeC2). By employing both plane-wave pseudopotential and all-electron linearized augmented plane wave methods, we confirm the metallic nature of CeC2 , with Ce-4f states playing a dominant role near the Fermi level. Elastic constant analysis indicates mechanical instability above 9.96 GPa, while temperature-dependent predictions of lattice parameters and bulk modulus exhibit strong agreement with experimental trends. Our thermodynamic calculations yield entropy values consistent with available data and confirm the dynamic stability of the structure, supported by the absence of imaginary phonon frequencies across the Brillouin zone. Moreover, analysis of the Eliashberg spectral function reveals that both cerium and carbon vibrations contribute significantly to the superconducting mechanism. The electron-phonon coupling constant (λ < 1) classifies CeC2 as a weak-coupling Bardeen–Cooper–Schrieffer (BCS) superconductor. The calculated superconducting critical temperature agrees with experimental observations at zero pressure and is predicted to decrease under compression.
Citation
NADIR Bouarissa , SALIMA Saib , Souad Dilmi, Djalel Mebarki, , (2025-08-09), High-pressure insights into the material properties of cerium carbide, Electronic Materials, Vol:54, Issue:, pages:9016–9028, Springer Nature
- 2025-07-05
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2025-07-05
A comparative study on the optoelectronic properties of BiFeO3 and BiMnO3 sprayed thin films as solar absorbers
In this study, the ferroelectric materials BiFeO3 (BFO) and BiMnO3 (BMO) were successfully synthesized on standard glass substrates using a cost-effective spray pyrolysis method, and their optoelectronic properties were comprehensively compared for the first time. X-ray diffraction analysis revealed that BFO exhibits a rhombo hedral crystal structure, while BMO adopts a monoclinic structure. Raman spectroscopy provided further confirmation of the distinct crystal structures of these films. EDS analysis confirms the presence of selective elements in the synthesized samples. Atomic force microscopy (AFM) analysis demonstrated the significant impact of these ferroelectric materials on the surface morphology. The BFO film exhibited a significantly higher surface roughness at 512.1 nm than BMO at 29.38 nm. Contact angle analysis revealed that both samples were hydrophobic, with BFO and BMO exhibiting angles of 100◦ and 3◦respectively. UV–visible transmission spectra indicated that the BMO film had a low light transmittance at 2 % and a smaller optical band gap of 1.2 eV. Electrical characterization showed that the BMO film had the lowest electrical resistivity (ρ =1.90 ×10+1 Ω cm) with a carrier density of 2.193 ×10+14 (n-type conductivity), compared to BFO with ρ =8.344 ×10+4 Ω cm and a carrier density of 9.895 ×10+11 cm3 (p-type conductivity). The current-voltage (I-V) characteristics recorded for FTO/BFO/Au and FTO/NiO/BMO/Au cells showed rectifying behavior with ideality factors ranging from 2.67 to 1.38 and series resistances from 3.81 ×10+3 Ω–13.32 Ω, and high contact barriers from 0.70 eV to 0.52 eV, respectively. The reduction in ideality factor and series resistance suggests that the sputter-deposited BMO improves the behavior of thin-film solar cells toward near-ideal behavior by passivating the interface states.
Citation
Noubeil GUERMAT , NADIR Bouarissa , Rayene Merah, Warda Darenfad, Kamel Mirouh, , (2025-07-05), A comparative study on the optoelectronic properties of BiFeO3 and BiMnO3 sprayed thin films as solar absorbers, Physica B: Condensed Matter, Vol:715, Issue:, pages:417566, Elsevier
- 2025-06-24
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2025-06-24
Comprehensive analysis of the structural, electronic, half-metalic, and thermoelectric properties of the quaternary Heusler compounds CoMnPtAl and CoMnIrGe
Using first-principle calculation, the structural stability, electronic, magnetic and thermoelectric properties of the quaternary Heusler materials CoMnPtAl and CoMnIrGe are explored using density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) approach was used. Exchange correlation effects are addressed using generalized gradient approximation (GGA) that underestimates the band gap value. The later needs to be corrected using Tran-Blaha modified Becke-Johnson exchange potential (TB- mBJ) approximation. Calculations of cohesive and formation energies and convex hull distance all support the stability of the CoMnPtAl and CoMnIrGe compounds, making them suitable for experimental synthesis. The spin-up band of the alloys has a metallic character, and the spin-down band is semiconductor with an indirect gap of 0.51 and 0.49 eV along the Γ-X high symmetry line for CoMnPtAl and CoMnIrGe respectively, both CoMnPtAl and CoMnIrGe compounds have a ferromagnetic structure with total magnetic moments of 5 μB and 5 μB respectively, which are important for spintronics applications. The thermoelectric properties were also studied using the BoltzTraP code based on Boltzmann transport theory. The predicted figure of merit (ZT) values for CoMnPtAl and CoMnIrGe were found to be 0.98 and 0.97 at 300 K, and 0.87 and 0.86 at 900 K, respectively, making them candidate materials for future thermoelectric applications.
Citation
NADIR Bouarissa , Mourad Ketfi, Saadi Berri, Djamel Maouche, , (2025-06-24), Comprehensive analysis of the structural, electronic, half-metalic, and thermoelectric properties of the quaternary Heusler compounds CoMnPtAl and CoMnIrGe, Computational Condensed Matter, Vol:43, Issue:, pages:e01021, Elsevier
- 2025-06-01
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2025-06-01
Ab Initio Study of the Effect of Sulphur Concentration on the Structural, Electronic and Optical Properties of CuIn(Se1-xSx)2 Compound using Generalized Gradient Approximation
CuInSe2 (CIS) is a very promising material for thin film solar cells due to its unique optoelectronic properties. Sulfur (S) loading has been examined as an improvement to its performance. In this study, Density Functional Theory (DFT) calculations were used to evaluate the effect of S doping on the structural, electrical, and optical properties of CuIn (Se1-xSx)2. The results show that S doping causes significant changes in the band structure and defect formation energy. The results obtained provide important insights into the potential of S-doped CIS as a high efficiency material for the fabrication of optoelectronic and photovoltaic devices.
Citation
Idris BOUCHAMA , NADIR Bouarissa , Merabet Moussa, Tayeb Chihi, Lamis Foudia, Faycal Saidi, , (2025-06-01), Ab Initio Study of the Effect of Sulphur Concentration on the Structural, Electronic and Optical Properties of CuIn(Se1-xSx)2 Compound using Generalized Gradient Approximation, Engineering, Technology & Applied Science Research, Vol:15, Issue:3, pages:24026-24034, ETASR
- 2025-05-24
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2025-05-24
Optimizing the structural, optical, hydrophobic, and electrical properties of (Sn/Mg) co-doped ZnO thin films for application as solar cell electrodes
A simple chemical pneumatic spray pyrolysis technique was employed to prepare thin films of pure ZnO, 1%Mg-doped ZnO, and co-doped 1%Sn/x%Mg (x = 1 and 2) ZnO on ordinary glass substrates at a deposition temperature of 450 °C. The influence of doping and co-doping on the physical properties of the deposited films was systematically investigated. Structural analysis using X-ray diffraction (XRD) and Raman spectroscopy revealed that all samples exhibit a hexagonal crystalline structure with a preferred orientation along the (002) direction, perpendicular to the substrate, with no secondary phases detected. The crystalline quality improved for both doped and co-doped films compared to the undoped ZnO film. Atomic Force Microscopy (AFM) micrographs indicated an increase in surface roughness with doping while co-doping with 1% Sn/1% Mg led to a reduction in roughness compared to pure ZnO. Static contact angle (CA) measurements correlated well with the AFM analysis, showing hydrophobic behavior (CA > 90°) for all elaborated films. This hydrophobic nature is a critical feature for mitigating humidity-induced degradation, thereby enhancing the durability and efficiency of thin-film solar cell layers. Optical analysis demonstrated improved transparency, with average values increasing from 86 to 91%, alongside a widening of the optical bandgap from 3.27 eV to 3.39 eV. The Urbach energy decreased from 329 to 320 meV upon the incorporation of Mg and/or Sn into ZnO. The electrical properties of the ZnO thin films also improved significantly due to the effective incorporation of Sn/Mg, resulting in a low resistivity of 5.44 × 10−3 Ω.cm and a high figure of merit (FOM) of 3.68 × 10−3 Ω−1 for the (1%Sn/1%Mg)-ZnO film. Based on the findings of this study, the ZnO:1%Sn:1%Mg film represents the optimal condition for use as a transparent conducting electrode in thin-film solar cells.
Citation
Noubeil GUERMAT , NADIR Bouarissa , Imadeddine Bellili, Warda Darenfad, , (2025-05-24), Optimizing the structural, optical, hydrophobic, and electrical properties of (Sn/Mg) co-doped ZnO thin films for application as solar cell electrodes, Journal of Materials Science: Materials in Electronics, Vol:36, Issue:872, pages:1-16, Springer
- 2025-04-15
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2025-04-15
Temperature dependence of structural, elastic and thermodynamic properties of X2PtH6 (X=Li and Na) from first principles calculation
X2PtH6 (X = Li, Na) are promising materials for hydrogen storage. For this, their structural, elastic and thermodynamic properties at different temperatures were studied. Our calculations are carried out within the framework of the full potential-linearized augmented plane wave method. Our obtained data show that the stiffness of Li2PtH6 compound material is higher than that of Na2PtH6. The elastic constants of the compound material Li2PtH6 are higher than those of Na2PtH6. Increasing the temperature from 0 to 1500 K, decreases the Debye temperature, indicating the decrease in its higher thermal conductivity. The same behavior has been reported for the Gibbs free energy with temperature. Among these materials, Na2PtH6 has the smallest Gibbs free energy, suggesting its superior forming ability. Li2PtH6 has the highest shear and Young's modulus due to its strong chemical bonding. Li2PtH6 exhibits the lowest degree of anisotropy due to the lack of strong direction in the bond. However, at constant volume, the specific heat capacities, the coefficient of thermal expansion and the change in entropy increase with increasing temperature.
Citation
NADIR Bouarissa , Hamza Ziani, Ahmad Gueddim, , (2025-04-15), Temperature dependence of structural, elastic and thermodynamic properties of X2PtH6 (X=Li and Na) from first principles calculation, Physica B: Condensed Matter, Vol:703, Issue:, pages:417020, Elsevier
- 2025-04-09
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2025-04-09
Correction to: Structural, wettability, optical, and electrical modifications by varying precursor solutions of sprayed Co3O4 thin films for solar cell applications
Co3O4 thin films were successfully deposited by spray pyrolysis with different precursor solutions including cobalt nitrate, cobalt acetate, and cobalt chloride. The effect of these precursor solutions on the properties of the obtained Co3O4 thin films was extensively studied. XRD analysis revealed that all three films exhibited polycrystalline nature with a preferred crystal orientation along the (311) plane. The crystallite size was observed to decrease for the films prepared using three different precursors: cobalt nitrate, cobalt chloride, and cobalt acetate, respectively. Raman spectroscopy provided further confirmation of the successful formation of the Co3O4 spinel structure. AFM analysis demonstrated the significant impact of the cobalt source on surface morphology. The cobalt nitrate-based film exhibited a significantly lower surface roughness value of 15.29 nm, in contrast to the films prepared from cobalt chloride and cobalt acetate, which exhibited higher roughness values of 60.30 and 65 nm, respectively. Contact angle analysis revealed that all the samples exhibited a hydrophobic nature. UV–visible transmission spectra revealed that the film produced using cobalt nitrate has high light absorption and a smaller optical band gap. Electrical characterization further demonstrated that the Co3O4 film prepared with cobalt nitrate had the lowest electrical resistivity (ρ = 2.905 × 10–1 Ω.cm) among the films.
Citation
NADIR Bouarissa , Younes Nezzari, Warda Darenfad, Kamel Mirouh, Noubeil Guermat, , (2025-04-09), Correction to: Structural, wettability, optical, and electrical modifications by varying precursor solutions of sprayed Co3O4 thin films for solar cell applications, The European Physical Journal B, Vol:98, Issue:, pages:59, Springer nature
- 2025-04-01
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2025-04-01
Numerical study of a novel heterojunction solar cell a-Si: H(p) / CuO(P) / a-Si: H(n)
In this paper, a novel solar cell based on hydrogenated amorphous silicon (a-Si:H) and metal oxides CuO is proposed. Using the one-dimensional computer code SCAPS-1D and under the AM1.5G spectrum, the a-Si:H(p)/CuO (P)/a-Si:H(n) solar cell is simulated and studied. The performance of solar cells, especially short-circuit current (Jsc), fill factor (FF) and conversion efficiency (ƞ), has been significantly improved by the CuO metal oxide absorber layer. The influence of the thickness of the absorbing layer, the band-gap of the CuO absorbing layer, the concentration of the acceptor, as well as the effect of working temperature on the photovoltaic parameters of the proposed solar cell are examined and promising results have been obtained. Indeed, the yield goes from 11.29 % for conventional p-i-n hydrogenated amorphous silicon to 26.39 % for the new hetero-junction structure.
Citation
NADIR Bouarissa , , (2025-04-01), Numerical study of a novel heterojunction solar cell a-Si: H(p) / CuO(P) / a-Si: H(n), Materials Chemistry and Physics, Vol:334, Issue:, pages:130495, Elsevier
- 2025-03-08
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2025-03-08
Structural, wettability, optical, and electrical modifications by varying precursor solutions of sprayed Co3O4 thin films for solar cell applications
Co3O4 thin films were successfully deposited by spray pyrolysis with different precursor solutions including cobalt nitrate, cobalt acetate, and cobalt chloride. The effect of these precursor solutions on the properties of the obtained Co3O4 thin films was extensively studied. XRD analysis revealed that all three films exhibited polycrystalline nature with a preferred crystal orientation along the (311) plane. The crystallite size was observed to decrease for the films prepared using three different precursors: cobalt nitrate, cobalt chloride, and cobalt acetate, respectively. Raman spectroscopy provided further confirmation of the successful formation of the Co3O4 spinel structure. AFM analysis demonstrated the significant impact of the cobalt source on surface morphology. The cobalt nitrate-based film exhibited a significantly lower surface roughness value of 15.29 nm, in contrast to the films prepared from cobalt chloride and cobalt acetate, which exhibited higher roughness values of 60.30 and 65 nm, respectively. Contact angle analysis revealed that all the samples exhibited a hydrophobic nature. UV–visible transmission spectra revealed that the film produced using cobalt nitrate has high light absorption and a smaller optical band gap. Electrical characterization further demonstrated that the Co3O4 film prepared with cobalt nitrate had the lowest electrical resistivity (ρ = 2.905 × 10–1 Ω.cm) among the films.
Citation
Noubeil GUERMAT , NADIR Bouarissa , Younes Nezzari, Warda Darenfad, Kamel Mirouh, , (2025-03-08), Structural, wettability, optical, and electrical modifications by varying precursor solutions of sprayed Co3O4 thin films for solar cell applications, The European Physical Journal B, Vol:98, Issue:44, pages:1-10, Springer
- 2025-03-01
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2025-03-01
Electronic structure and optical properties of monolayer ZnTe under compressive and tensile strains
The optoelectronic domains of two-dimensional single-layer ZnTe in compressive and tensile deformations are studied. The calculations are performed within the framework of density functional theory within a revised generalized gradient approximation. The authors' results show that unstrained 2D-ZnTe represents an indirect (K→Г) semiconductor with a band-gap of 1.17 eV. The magnitude of the energy band gap increases when the strain varies from −6% to −2% when the deformation is compressive, its nature remains unchanged. A tensile strain can modify the kind of the gap from indirect to direct transition. The tensile deformation can change the type of transition from an indirect transition to a direct transition, giving the chances of applications of the 2D-ZnTe monolayer in flexible optoelectronics. Compressive strain is found to reduce the energy-gap by moving it toward the infrared regime, while tensile strain affects both the magnitude and type of the gap. The optical spectra exhibit an anisotropic behavior in the x and z directions. These spectra are shifted toward the region of low (high) photon energies under tensile (compressive) stress. The reflectivity structure values for the unstrained 2D-ZnTe monolayer are recorded as 13 % and 2.43 % along x and z axes, respectively. The monolayer locally presents sufficiently significant optical damping which is negligibly deteriorated by deformations. The merits of 2D-ZnTe monolayer on the x-axis for solar cell implementations have been demonstrated. A transparent nature of the monolayer of interest, unconstrained and constrained, is noted for a wide domain of the solar spectrum covering the infrared and visible zones of the electromagnetic spectrum.
Citation
NADIR Bouarissa , , (2025-03-01), Electronic structure and optical properties of monolayer ZnTe under compressive and tensile strains, Physica B, Vol:700, Issue:, pages:416896, Elsevier
- 2025-03-01
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2025-03-01
Elastic constants and thermophysical properties of CuPd: First-principles study
Based on density functional theory, the structural parameters, elastic moduli and thermophysical properties of Copper-palladium CuPd inter-metallic compound at various temperatures and under high pressures have been studied using first-principles calculations. The pseudopotential-plane wave method within the generalized gradient approximation approach have been utilized to perform the calculations presented in this paper. The material being considered is a pure substance of solid CuPd, arranged in the body centered cubic fashion. The calculated lattice constant is found to be around 3.001 Å, which is in good agreement with the experimental one of 2.96 Å reported in the literature. The elastic stiffness constants are found to increase monotonically and almost linearly with raising pressure. The mechanical stability under compression and the hardness of CuPd are predicted using the elastic constants. Moreover, the isothermal bulk modulus, the constant volume heat capacity, the Debye temperature and the entropy are studied in the pressure range from 0 to 12 GPa and at temperatures ranging from 0 up to 600 K. At room temperature and zero-pressure, the constant volume heat capacity and the entropy are found to be 45.65 and 53.94 J/mol.K, respectively.
Citation
NADIR Bouarissa , , (2025-03-01), Elastic constants and thermophysical properties of CuPd: First-principles study, Revista Mexicana de Física, Vol:71, Issue:2, pages:020501, Revista Mexicana de Física
- 2025-02-26
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2025-02-26
Evaluating hydrogen storage potential of B12H20N2: A first-principles study
In this work, the structural, electronic, mechanical, and hydrogen storage properties of B12H20N2 were investigated using first-principles calculations. First, we evaluate the structural stability of B12H20N2 hydrides using enthalpy of formation calculations. Then, the mechanical stability is specified by the elastic stiffness constants, which reveal that the B12H20N2 hydrides are mechanically stable because they meet the Born stability requirements. The computed lattice constant of B12H20N2 agrees very well with the available experimental parameter. The study of the electronic structure and density of states of this material reveals that B12H20N2 is an insulator. In this regard, B12H20N2 demonstrated its applicability surpassing that of the U.S. Department of Energy's for 2025. Our investigation predicts the applicability of B12H20N2 hydride as a promising solid-state compound.
Citation
NADIR Bouarissa , Saadi Berri , NAFISSA Megag , Dinesh C. Gupta, , (2025-02-26), Evaluating hydrogen storage potential of B12H20N2: A first-principles study, Energy Storage, Vol:7, Issue:2, pages:e70140, Wiley Online Library
- 2025-01-01
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2025-01-01
Effect of electrochemical conditions during the elaboration of CdS/ITO thin films
In this study, the effect of potential and deposition times on the electrochemical, structural, morphological and optical properties of CdS films obtained by electrodeposition was investigated. The results obtained during the different characterizations carried out show that the films present different phases with the presence of the same CdS composition. Electrochemical characterization by cyclic voltammetry allowed us to determine the electrochemical range of the potential corresponding to the formation of CdS. X-ray diffraction analysis indicated that the CdS nanostructures has a polycrystalline nature and orthorhombic system and preferential orientation along the (420) plane. Surface morphological studies by (AFM and SEM) revealed the presence of nano-crystalline grains and all the deposited films have almost uniform grain size and well covered on the surface of the substrates. Composition analyses showed high stoichiometry, and the S/Cd atomic ratio is close to one. Optical studies showed that the average transmittance of the deposited films as a function of electrochemical parameters in the visible and near infrared regions is approximately (20–70)%, and the band gap ranged from (2.25 to 2.45) eV. The optical transmission of deposits varies randomly with increasing potential.
Citation
NADIR Bouarissa , Abdelghani Khaldi, Mohamed Redha Khelladi, Laurent Tabourot, , (2025-01-01), Effect of electrochemical conditions during the elaboration of CdS/ITO thin films, Optical and Quantum Electronics, Vol:57, Issue:, pages:67, Springer Nature
- 2024-12-21
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2024-12-21
Effect of electrochemical conditions during the elaboration of CdS/ITO thin films
In this study, the effect of potential and deposition times on the electrochemical, structural, morphological and optical properties of CdS films obtained by electrodeposition was investigated. The results obtained during the different characterizations carried out show that the films present different phases with the presence of the same CdS composition. Electrochemical characterization by cyclic voltammetry allowed us to determine the electrochemical range of the potential corresponding to the formation of CdS. X-ray diffraction analysis indicated that the CdS nanostructures has a polycrystalline nature and orthorhombic system and preferential orientation along the (420) plane. Surface morphological studies by (AFM and SEM) revealed the presence of nano-crystalline grains and all the deposited films have almost uniform grain size and well covered on the surface of the substrates. Composition analyses showed high stoichiometry, and the S/Cd atomic ratio is close to one. Optical studies showed that the average transmittance of the deposited films as a function of electrochemical parameters in the visible and near infrared regions is approximately (20–70)%, and the band gap ranged from (2.25 to 2.45) eV. The optical transmission of deposits varies randomly with increasing potential.
Citation
NADIR Bouarissa , , (2024-12-21), Effect of electrochemical conditions during the elaboration of CdS/ITO thin films, Optical and Quantum Electronics, Vol:57, Issue:1, pages:67, Springer
- 2024-11-09
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2024-11-09
DFT analysis of the physical characteristics of lead-free halide double perovskites.
Lead-free halide double perovskite materials have recently attracted considerable interest from the scientific community due to their vast potential in optoelectronic applications without toxicity issues. In this research, the physical properties of double halide perovskites (DP) were theoretically analyzed using the full-potential linearized augmented plane wave (FPLAPW) approach within the framework of density functional theory (DFT). The generalized gradient approximation (GGA) was utilized to compute key physical properties. The stability of both perovskites was confirmed through volume optimization curves and corresponding formation energies. Furthermore, electronic properties were assessed, and the band gap was determined. The results reveal semiconducting behavior with a direct band gap of 2.6 eV, suggesting its potential for solar cell applications.
Citation
Imane Layaida , FADILA Mezrag , SABER SAAD ESSAOUD , NADIR Bouarissa , ,(2024-11-09), DFT analysis of the physical characteristics of lead-free halide double perovskites.,The 1st International Conference of Materials Engineering and Renewable Energy (I C M E R E 2024),University May 8, 1945 Guelma Algeria Faculty of Science and Technology Department of Mechanical Engineering
- 2024-10-11
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2024-10-11
Study of the structural and electronic properties of double perovskites for energy applications
The potential of halide perovskites has transformed the field of optoelectronics and energy conversion. In this study, the physical properties of double halide perovskites (DP) were investigated theoretically using the full-potential linearized augmented plane wave (FPLAPW) method within the framework of DFT. The generalized gradient approximation (GGA) was employed to calculate relevant physical characteristics. Stability for both perovskites was verified through volume optimization curves and corresponding formation energies. Additionally, electronic properties were examined, and band-gap were calculated. The findings indicate a semiconducting behavior with a direct band-gap of 2.6 eV, highlighting its potential for solar cell applications.
Citation
Imane Layaida , FADILA Mezrag , SABER SAAD ESSAOUD , NADIR Bouarissa , ,(2024-10-11), Study of the structural and electronic properties of double perovskites for energy applications,JSI'2024 - International Conference on Engineering Sciences 11ème Édition des Journées des Sciences de L’Ingénieur,University of Sfax, National School of Engineers of Sfax (ENIS), Tunisia.
- 2024-09-26
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2024-09-26
Structural, electronic, elastic and hydrogen storage properties of calcium bis (tetrahydridoborate): A first-principles study
First-principles calculations were carried out to study the electronic structure and mechanical and hydrogen storage properties of calcium bis(tetrahydridoborate) using density functional theory. The obtained equilibrium lattice parameters are in good agreement with the available experimental data. The stability of the structure at zero pressure is determined by the calculation of the elastic coefficients. Nevertheless, the existence of elastic anisotropy in the compound demonstrates its lower compressibility along the c-axis than the a- and b-axes. F2dd-Ca(BH4)2 is nonmetallic with a wide band gap of 5.54 eV. In this regard, Ca(BH4)2 is promising for hydrogen storage applications at the expense of its high hydrogen volume density of 130 g/L (more than that of liquid hydrogen) and a hydrogen gravimetric density of 11.46 wt%, exceeding the U.S. Department of Energy's 2025 goal of 5.5 wt%.
Citation
NADIR Bouarissa , , (2024-09-26), Structural, electronic, elastic and hydrogen storage properties of calcium bis (tetrahydridoborate): A first-principles study, Acta Physica Polonica A, Vol:146, Issue:, pages:270, Polish academy of science
- 2024-09-14
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2024-09-14
Positron effective mass and positronium work function in ZnxCd1-xS
Electron and positron chemical potentials, positron affinity and bulk lifetime, positronium work function and positron effective mass have been computed for ZnxCd1−xS using a pseudo-potential approach within the virtual crystal approximation (VCA) and the independent particle model. A correction to VCA is included taking into consideration the disorder effect. This has permitted the computation of the positron affinity to separate materials of interest. The performances indicated that the positron annihilates differently in CdS than in ZnS. The bulk lifetime of positron has been obtained as 241.17 ps for CdS and 215.47 ps for ZnS. Hence, it decreases when going from CdS to ZnS. The positronium work function increases from 2.245 to 3.08 eV when augmenting the composition x from 0 to 1, indicating that only fewer positronium atoms are figured in a specimen surface and ejected for the vacuum. The positron effective mass augments from 0.96 to 1.34 m0 when going from CdS to ZnS materials. The details collected from the assisted investigation are of a former significance for an ameliorate accordance of positron annihilation in ZnxCd1−xS.
Citation
NADIR Bouarissa , , (2024-09-14), Positron effective mass and positronium work function in ZnxCd1-xS, Bulletin of Materials Science, Vol:47, Issue:, pages:227, Springer
- 2024-09-09
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2024-09-09
Mechanical and thermoelectric properties of ZrX2 and HfX2 (X=S and Se) from Van der Waals density-functional theory
The structural, mechanical, and thermoelectric characteristics of layered transition metal dichalcogenides MX2 (M = Zr, Hf; X = S, Se) have been studied using density functional theory along with van der Waals correction. The exchange-correlation functional, enhanced with corrections for van der Waals interactions, has been evaluated for the hexagonal bulk structures of these materials. The analysis of elastic properties reveals that these compounds exhibit brittleness at zero pressure and conform to Born's criteria for mechanical stability. Examination of elastic constants and moduli suggests that the compounds possess reasonable machinability, moderate hardness, and anisotropy in terms of sound velocity. Transport properties, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor, have been computed using the semi-classical Boltzmann theory implemented in the BoltzTraP code. All investigated compounds exhibit excellent thermoelectric performance at high temperatures. This result suggests that our compounds are highly promising candidate for practical utilization in the thermoelectric scope.
Citation
NADIR Bouarissa , , (2024-09-09), Mechanical and thermoelectric properties of ZrX2 and HfX2 (X=S and Se) from Van der Waals density-functional theory, Molecular Graphics and Modelling, Vol:131, Issue:, pages:108812, Elsevier
- 2024-07-29
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2024-07-29
Elastic, electronic, optical, and thermodynamic properties of the Half-Heusler LiScSi1-xCx alloy in α-phase: A DFT simulation study
The structural, elastic, electronic, and thermodynamic properties of a LiScSi1−xCx alloy in the α-phase were investigated using density functional theory with the plane-wave pseudopotential method and the alchemical mixing approximation in ABINIT code. We computed ground-state properties including lattice constants, bulk modulus, energy gap, refractive index, and optical dielectric constant for the LiScSi1−xCx compounds. Our results align well with existing theoretical data for the parent compounds LiScSi and LiScC. We found that the fundamental bandgap for the α-LiScSi1−xCx alloy varied from 0.865 eV to 1.143 eV using the B3LYP approach, indicating potential applications in optoelectronic devices such as photodetectors and light-emitting diodes (LEDs), where precise control over electronic and optical properties is crucial. Additionally, we calculated the electron and hole effective masses, which showed a decrease with increasing carbon concentration; the electron effective mass ranged from 0.042m* for LiScSi to 0.035m* for LiSiC. The LiScSi1−xCx alloy in the α-phase consistently exhibited direct semiconductor behavior (X → X) across all concentrations. We also predicted the variation in thermodynamic properties, including unit cell volume, bulk modulus, heat capacity, and thermal expansion coefficient, with temperature for various carbon concentrations. These findings contribute to a deeper understanding of the material’s potential applications in electronic and thermoelectric devices.
Citation
NADIR Bouarissa , , (2024-07-29), Elastic, electronic, optical, and thermodynamic properties of the Half-Heusler LiScSi1-xCx alloy in α-phase: A DFT simulation study, Electronic Materials, Vol:53, Issue:, pages:6290, Springer
- 2024-07-12
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2024-07-12
Phonon frequencies, dielectric constants and polaron properties in CdxZn1-xS ternary semiconductor alloying
First-principles pseudo-potential computations established on the density functional perturbation theory have been utilized for calculating frequencies of optical phonons, high-frequency and static dielectric constants, Frӧhlich coupling parameter, Debye temperature of longitudinal phonon frequency and effective polar field for zinc-blende CdxZn1-xS semiconductor ternary alloys. The frequencies of these phonons, and hence the dielectric constants, are found to be composition dependent. The higher the dielectric constant is, the better a material functions as an insulator. The large dielectric constant in CdxZn1-xS is mainly due to a pseudo-potential of low frequency phonons with large mode effective charge. The predisposition of experimental consequences display shapely convention with our datum. Otherwise, our consequences are predictions. The compositional dependence of the features of interest display at all events non-monotonic behavior. The survey may be beneficial for the distinguishing permission of CdZnS-stabilized quantum well apparatus.
Citation
NADIR Bouarissa , , (2024-07-12), Phonon frequencies, dielectric constants and polaron properties in CdxZn1-xS ternary semiconductor alloying, Materials Science and Engineering: B, Vol:305, Issue:, pages:117430, Elsevier
- 2024-06-13
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2024-06-13
Electronic Structure and Optical Spectra of Halide Perovskites A2BCl6 (A = Cs; B= Se, Sn, Te, Ti, Zr) and (A = K; B= Pd, Pt, Sn) for Photovoltaic and Optoelectronic Applications
A precise and systematic analysis for A2BCl6 [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] is performed to investigate structural stability as well as optical and electrical properties using pseudopotential plane wave method. The calculated lattice constants show consistency with the experimental results that ensure their structural stability. From the electronic band structure results, Cs2BCl6 (B = Se, Sn, Te, Ti, Zr) and K2BCl6 (B = Pd, Pt, Sn) are established to be within an energy bandgap that varies between 1.131 and 3.731 eV. The metallic behavior of the materials for Cs2BCl6 (B = Ta, W) and K2BCl6 (B = Ta, W, Mn, Mo, Os, Re, Ru, Ta, Tc) is confirmed showing the presence of conducting characteristics. The dielectric function is large in the near-ultraviolet region (3.10–4.13 eV). The extinction coefficient of A2BCl6 has the ability to work for implementations like Bragg's reflectors, optical and optoelectronic devices. The optical parameters of A2BCl6 disclose that the working constructions have an elevated dielectric constant. Analysis of the electronic and optical properties demonstrates that these double-perovskite materials are suitable for photovoltaic and optoelectronic applications.
Citation
NADIR Bouarissa , , (2024-06-13), Electronic Structure and Optical Spectra of Halide Perovskites A2BCl6 (A = Cs; B= Se, Sn, Te, Ti, Zr) and (A = K; B= Pd, Pt, Sn) for Photovoltaic and Optoelectronic Applications, Phys. Stat. Sol. (b), Vol:261, Issue:6, pages:2300280, Wiley Online Library
- 2024-06-10
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2024-06-10
Investigation of structural, morphological and optoelectronic properties of (Ni, Co)-doped and (Ni/Co) co-doped SnO2 (110) sprayed thin films
The manuscript details the application of spray pyrolysis for the deposition of an economically viable transparent conductive oxide film comprised of (Ni/Co) co-doped SnO2 on a glass substrate. The primary objective of this research was to systematically examine the impact of Ni/Co co-doping on diverse properties of the SnO2 thin film. These properties encompassed the film’s structural composition, surface morphology, optical response, and electrical behaviors. A comparison was made with pure SnO2 film, as well as SnO2 films doped with 3 %Ni and 1%Co. The results indicate that all the samples exhibited a tetragonal structureThe introduction of Co and Ni atoms had no impact on the favored alignment of the (110) plane or the crystal structure of the SnO2 film. The crystallite size of the pure SnO2 film, as well as the (Co, Ni)-doped and (Ni/Co) co-doped SnO2 films, varied within the range of 11 to 20 nm. Scanning electron microscopy (SEM) images were employed to assess how doping and co-doping influenced the surface characteristics of the films. The presence of pores and/or roughness on the surface resulted in a hydrophilic character and a decrease in the contact angle for the doped films (Ni, Co). However, the co-doped film exhibited a hydrophobic characteristic due to the surface enhancement provided by SnO2:3 %Ni:1 %Co. The research also focused on the optical characteristics of the films, showing a positive impact with the proper incorporation of Ni and Co atoms into the SnO2 lattice. It was notably observed that the addition of Ni and Co atoms improves the optical properties of the undoped transparent SnO2 film in the visible spectrum, with a high transmittance of 87 % achieved for the Ni-doped film. Furthermore, the hydrophobic nature achieved by adding a concentration of 3 %Ni to the SnO2:1 %Co film enhances its optical transmission in the range of 300 nm to 750 nm. The SnO2 film shows an improvement in the electrical resistivity upon doping and co-doping with low resistivity value of 2.22 × 10− 2 Ω.cm for the film (3 %Ni/1 %Co)-SnO2. Drawing from these insightful results, the study proposes the potential utilization of (Ni/Co) co-doped SnO2 films as transparent electrodes in optoelectronic applications, especially in the manufacturing of thin film solar cells.
Citation
Noubeil GUERMAT , NADIR Bouarissa , Warda Darenfad, Kamel Mirouh, , (2024-06-10), Investigation of structural, morphological and optoelectronic properties of (Ni, Co)-doped and (Ni/Co) co-doped SnO2 (110) sprayed thin films, Journal of Molecular Structure, Vol:1317, Issue:, pages:138992, ELSEVIER
- 2024-04-24
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2024-04-24
Hydrophobic nickel doped Co3O4 sprayed thin films as solar absorber
As part of this study, we elaborated and characterized samples of thin layers of cobalt oxide, doping them with diferent concentrations of nickel (2%, 4% and 6%). These flms were deposited on ordinary glass substrates at a temperature of 400 °C, with a deposition time of 5 min, using the spray pyrolysis technique. The main objective of this research was to explore the infuence of nickel doping on the physical properties of cobalt oxide. The results obtained by Raman spectroscopy confrmed the presence of Co+2 cations located in tetrahedral sites and Co+3 in octahedral sites, thus validating the spinel-type cubic structure. Morphological analysis revealed that the incorporation of nickel into the Co3O4 thin flms, synthesized by spray pyrolysis, resulted in a signifcant transformation of the porous surface morphology. This transformation resulted in the transition from a porous structure to a dense and uniform confguration, characterized by nanofower grains. Analyzes by EDS spectrometry revealed peaks associated with the elements Co and O, thus confrming the composition of the flms. An improvement in the durability and overall performance of the solar device in humid environments by obtaining the hydrophobic character (CA=99°) for the Co3O4/6%Ni flm. The transmittance decreased with increased as a function of Ni concentration. Optical studies show direct band gaps Eg1 and Eg2 varying between 1.41 and 1.3 eV and between 2.09 and 1.99 eV respectively. Notably, the electrical resistivity experienced a signifcant decrease from 28.39 to 0.178 Ω.cm for the undoped and 2% Ni-doped flms, respectively. However, for Ni concentrations≥4%, the electrical resistivity increased from 3.47 to 10.2 Ω cm.
Citation
Noubeil GUERMAT , NADIR Bouarissa , Younes Nezzari, Warda Darenfad, Kamel Mirouh, Rayene Merah, , (2024-04-24), Hydrophobic nickel doped Co3O4 sprayed thin films as solar absorber, Optical and Quantum Electronics, Vol:56, Issue:, pages:951, Springer
- 2024-03-18
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2024-03-18
Effect of strain on the electronic structure and optical spectra of two-dimensional monolayer GaN
The effect of compressive strain and tensile strain on the band structure and optical spectra of two-dimensional monolayer GaN has been investigated. Computations were performed within density functional-theory. The results show that tensile two-dimensional monolayer-GaN undergoes an indirect-to-direct transition, which makes the material suitable for light-emitting and laser diodes. The material of interest is found to exhibit different optical properties dependent on the strain. Besides, the absorption band becomes wider and the optical absorption coefficient is reduced negligibly by strain, making two-dimensional-GaN a good candidate for application in photovoltaics and flexible optoelectronics.
Citation
NADIR Bouarissa , , (2024-03-18), Effect of strain on the electronic structure and optical spectra of two-dimensional monolayer GaN, Physics and Chemistry of Solids, Vol:190, Issue:, pages:111993, Elsevier
- 2024-03-07
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2024-03-07
Pressure-induced effects on the mechanical and thermophysical properties of LiAl2X (X= Rh, Pd, Ir and Pt) ternary intermetallic compounds
Using the projected augmented wave pseudo-potentials (PAW) approach and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBEsol) in the framework of the density functional theory as implemented in the Quantum Espresso code, the mechanical behaviour as well as the thermo-physical properties of LiAl2X (X = Rh, Pd, Ir and Pt) ternary intermetallic compounds under high hydrostatic pressure up to 10 GPa have been predicted. Our finding on the elastic stiffness constants, aggregate elastic modulus, Debye temperature, limiting angular vibrational frequency, vibrational energy as well as the vibrational free energy of LiAl2X (X = Rh, Pd, Ir and Pt) compounds shows that all these quantities increase monotonically with increasing pressure up to 10 GPa; while the elastic compliance constants (except S12), the vibrational entropy and the constant volume heat capacity of LiAl2X (X = Rh, Pd, Ir and Pt) decrease monotonically with increasing pressure. At room-temperature and zero-pressure, the obtained values of the Debye temperature θD are 486.10 K for LiAl2Rh, 462.51 K for LiAl2Pd, 401.36 K for LiAl2Ir and 406.62 K for LiAl2Pt, respectively; while at room-temperature and pressure of 10 GPa, the values obtained of θD are around: 528.29 K for LiAl2Rh, 507.80 K for LiAl2Pd, 428.81 K for LiAl2Ir and 442.88 K for LiAl2Pt, respectively. In addition, the analysing of the generalized mechanical stability criteria under isotropic pressure shows that all our materials of interest are mechanically stable up to 10 GPa.
Citation
NADIR Bouarissa , , (2024-03-07), Pressure-induced effects on the mechanical and thermophysical properties of LiAl2X (X= Rh, Pd, Ir and Pt) ternary intermetallic compounds, Bulletin of Materials Science, Vol:47, Issue:, pages:52, Springer
- 2024-03-02
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2024-03-02
Structural, Electronic, Half-metallic and Thermoelectric Properties of quaternary Heusler alloys AgCoFeZ (Z= Al, Ga, Si, Ge, and Sn), NiFeCrZ (Z=Al, Si, Ge, In) and NdCoMnGa: a first principles study
The full-potential linearized augmented plane wave (FP-LAPW) approach of density functional theory has been utilized to systematically analyze the AgCoFeZ(Z = Al,Ga,Si,Ge, Sn), NiFeCrZ(Z = Al,Si,Ge,In) and NdCoMnGa materials. The electronic band structure and density of states (DOS) are determined using GGA, GGA + U, mBJ, mBJ + U and SCAN approximations. AgCoFeGe, AgCoFeSn, NdCoMnGa and NiFeCrAl exhibit half-metallic (HM) properties when their equilibrium lattice constants are optimally adjusted in the normal state and themagnetic moment of the alloys satisfies the value prescribed by the Slater-Pauling rule.We have analyzed the calculated DOS and energy bands of the alloys, and investigated the mechanism behind the formation of the HM band gap based on our research findings. The excellent HM property gives a good candidate for spin polarized material. Using spin density functional theory calculations, it is found that the given compounds are metallic in both spin channels. The thermoelectric properties have also been investigated in terms of Seebeck, electrical conductivity, thermal conductivity, power factor and figure of merit.
Citation
NADIR Bouarissa , , (2024-03-02), Structural, Electronic, Half-metallic and Thermoelectric Properties of quaternary Heusler alloys AgCoFeZ (Z= Al, Ga, Si, Ge, and Sn), NiFeCrZ (Z=Al, Si, Ge, In) and NdCoMnGa: a first principles study, Superconductivity and Novel Magnetism, Vol:37, Issue:, pages:737, Springer
- 2024-02-21
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2024-02-21
Energy gaps, optical transitions, and exciton properties of ZnSe at high pressures
Lattice parameters, band-gap energies, optical transitions and exciton properties of ZnSe at high-pressures up to 100 kbar have been studied using a pseudo-potential method. Results are generally in good agreement with experiment at zero pressure. Adachi's expression formula for exciton binding energy and Bohr radius are adjusted giving a significant accordance with experiments. A very good accord is acquired between our obtained consequences concerning the refractive index and the high-frequency dielectric constant when using Hervé and Vandamme model. Upon compression up to 100 kbar, ZnSe remains a direct (Γ-Γ) semiconductor. The lattice parameter decreases from 5.6692 to 4.9075 Å, whereas the valence band width increases from 11.47 to 15.35 eV. A monotonic behavior has been found for all parameters of interest under hydrostatic pressure.
Citation
NADIR Bouarissa , , (2024-02-21), Energy gaps, optical transitions, and exciton properties of ZnSe at high pressures, ECS Journal of Solid State Science and Technology, Vol:13, Issue:, pages:024001, IOP Science
- 2024-01-31
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2024-01-31
First-principles calculations on novel Rb-based halide double perovskites alloys for spintronics and optoelectronic applications
The outcomes of computational study of electronic, magnetic and optical spectra for A2BX6 (A = Rb; B = Tc, Pb, Pt, Sn, W, Ir, Ta, Sb, Te, Se, Mo, Mn, Ti, Zr and X = Cl, Br) materials have been proceeded utilizing Vanderbilt Ultra Soft Pseudo Potential (US-PP) process. The Rb2PbBr6 and Rb2PbCl6 are found to be a (Г-Г) semiconductors with energy gaps of 0.275 and 1.142 eV, respectively making them promising photovoltaic materials. The metallic behavior of the materials for Rb2BX6 (B = Tc, W, Ir, Ta, Mn, Sb, Mo) has been confirmed showing the attendance of conducting lineaments. The dielectric function is found to be large close to the ultraviolet districts (3.10 - 4.13 eV). The extinction coefficient of the Rb2BX6 has the ability to be used for implements. The band structures and density of states ensure the magnetic semiconductors’ nature of the Rb2Mn (Cl, Br)6 perovskites. The total calculated magnetic moment of Rb2MnCl6 and Rb2MnB6 is 3.00μβ. Advanced spintronic technology requires room-temperature ferromagnetism. The present work confirms that, bromine and chlorine-founded double perovskites are extremely attractive for photovoltaic and optoelectronic devices.
Citation
NADIR Bouarissa , , (2024-01-31), First-principles calculations on novel Rb-based halide double perovskites alloys for spintronics and optoelectronic applications, Optics and Photonics, Vol:14, Issue:, pages:1, Scientific Research Publishing
- 2024-01-23
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2024-01-23
Effect of ZnO doping co-carried out by Co-Cu on nonlinear optical properties prepared by the spin coating method
In the present work, thin films of ZnO co-doped with Co and Cu cations were obtained on glass substrate, combining the sol gel process and spin-coating technique. For the compound, the general chemical formula used was: Zn1-x-zCoxCuzO, [(x; z) = (0.00; 0.00), (0.02; 0.02), (0.04; 0.04) and (0.06; 0.06)]. For pure ZnO film, the surface morphology is composed by small spherical grains that present interstitial spaces, while the films obtained from the simultaneous Co and Cu insertion in the ZnO structure are more dense and interstitial spaces disappear. For all films, the X-ray diffraction patterns testify the monophasic phase formation, typical of the hexagonal structure of ZnO. In addition, the films presented preferential orientation in the (002) direction. It was demonstrated that the Zn2+ cations by Co2+ and Cu2+ cations replacement, causes relevant modifications in the lattice parameter (c), crystallite size (D), dislocation density (δ), strain (εc) and stress (σc) of the hexagonal structure wurtzite from ZnO. The Co and Cu cations inclusion in the ZnO host lattice, alto caused a decrease in the optical band gap energy (3.37 for 3.16 eV), which is related to the charge transfer between the 4f level electrons and the conduction band or valence band of ZnO. Finally, for all films thin the linear and non-linear optical constants were computed and analyzed, showing variations that depend on the concentration of the dopant cations.
Citation
NADIR Bouarissa , , (2024-01-23), Effect of ZnO doping co-carried out by Co-Cu on nonlinear optical properties prepared by the spin coating method, Optical and Quantum Electronics, Vol:56, Issue:, pages:9, Springer
- 2024-01-17
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2024-01-17
Improvement in optoelectronics and photovoltaic properties of p-Co3O4/n-ZnO hetero-junction : effect of deposition time of sprayed Co3O4 thin films
Spinel thin flms Co3O4 have been deposited at a temperature of approximately 400 °C using spray pyrolysis. The testimony process was carried out with diferent deposition times (4, 5, 6, and 8 min), indicating that the flms were grown for varying durations. The objective of varying deposition times of the thin flms of Co3O4 was to optimize the fabrication of a hetero-junction between Co3O4 and ZnO. XRD, SEM and Raman investigations showed that pure cubic Co3O4 with an irregular spindle shaped particles have been successfully obtained. The flms’ thickness increased under prolonged preparation times leading to a denser surface. The optical measurements revealed that the thin layer with a deposition time of 8 min atained a total absorbance of 98% in the apparent spectrum with a band gap of 1.27 eV. The I–V characteristics recorded of FTO/ZnO/Co3O4/Au cells showed that all devices exhibiting a rectifying behavior with a perfect factor that varies between 3.87 and 1.64. Our results suggest that Co3O4 at 8 min with a carrier density of 2.414 × 1014 cm−3 and high absorbance is potentially a competitive hole transport material in spinel solar cells, and, the recorded characteristics of the photovoltaic phenomenon were noted a short circuit current of 1.302 mA, an open circuit voltage of 369 mV and a fll factor of 32%.
Citation
Noubeil GUERMAT , NADIR Bouarissa , Warda Darenfad, Fatima Zohra Satour, Ameur Zegadi, Kamel Mirouh, , (2024-01-17), Improvement in optoelectronics and photovoltaic properties of p-Co3O4/n-ZnO hetero-junction : effect of deposition time of sprayed Co3O4 thin films, Journal of Materials Science: Materials in Electronics, Vol:35, Issue:162, pages:01-13, Springer