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RESEARCH PAPER · Computational Condensed Matter · 2023

A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)

Djamel Allali, Abdelmadjid Bouhemadou, Saber Sâad Essaoud, Bahri DEGHFEL, Fares Zerarga, Rabie Amari, Missoum Radjai, Saad Bin-Omran, R. Khenata, Yarub Al-Douri

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A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)OriginalSynthesis, analysis, and characterization of NiCo layered double hydroxide nanosheets on hollow biomass carbon for high-performance supercapacitors6First-principles calculation to investigate structural and opto-electronic properties of transition base halide perovskite oxides for solar cell applications19Synthesis and characterization of Co3O4, CuO and NiO and nanoparticles: Evaluation of structural, vibrational, morphology and thermal properties6First principles exploration of structural, mechanical, thermodynamic, optic, electronic and dynamic properties of MgNiX (X=Bi, Ge, Sb) for energy storage applications3First-principles calculations to investigate effects of strains on structural, electronic, thermodynamic, optical and thermoelectric properties of NaAs3P5 alloy6First-principles calculation to investigate phase transition and associated changes in electronic, excitonic, and optical behavior of RbMgH3 perovskite polymorphs26First-principles calculations to investigate pressure effect on structural, mechanical, electronic and thermodynamic properties of NADFP·DMF0First-principles calculations to investigate structural, electronic, optical and mechanical properties of Hafnium-based compounds1First-principles calculations to investigate pressure effects on the crystal structure, electronic and magnetic moment evolution of Fe 2 Te 22Synthesis, analysis and characterization of Mo-doped Fe3O4 nanoparticles decorated on rGO as an anode for high-performance supercapacitors6DFT Analysis of Alkali Scandium Sulfides AScS2 (A = K, Rb): Unveiling Structural, Electronic, and Optical Properties for Enhanced Photocatalysis11First‐principles calculations to investigate electronic thermodynamic and optical properties of the RbScO2 alloy6Advances in Methylammonium Lead Halide Perovskites Synthesis, Structural, Optical, and Photovoltaic Insights0First-principles calculations to investigate thermodynamic, mechanical and electronic properties of Penta-C72 carbon under pressure effect6Predictions on new Cu-based ABO3 (A=Cu and B=Lu, Y) oxide-perovskite for energy storage and optoelectronic applications: A DFT study34A theoretical investigation of ABO3 (A=Na and B = Ti, In) perovskites for solar cell and optoelectronic applications17Combined Experimental and Theoretical Investigations of a Photoswitching Dimorphic Chlorinated Schiff Base5First-principles calculations to investigate structural, electronic, magnetic mechanical, and thermal properties of half-Heusler alloys CoYGe (Y = Mn, Fe): using GGA and GGA+U potentials2Comparative analysis of electronic, mechanical, vibrational, thermodynamical and thermoelectric properties of Li based quaternary Heusler's LiNbRhAl, LiNbRhGa and LiNbRhIn alloys: A DFT study9Surface crystal-orientation-dependent second-order nonlinear optical properties of cubic boron arsenide (c-BAs)0First-principles calculations to investigate magnetic, electronic, and thermoelectric response of europium-based half metallic ternary Zintl compounds EuMg2X2 (X=Sb and Bi)43First-principles calculations to investigate thermal and optical response properties of CdSe$_{x}$Te$_{1-x}$ alloys0First-principles calculations to investigate structural, electronic, mechanical, optical, vibrational, thermal properties, and hydrogen storage capabilities of Rb2SnH4 for hydrogen storage applications18First-principle calculations to investigate structural, electronic, optical, elastic, and phonon properties of carbon-based IV compounds (Ge, Sn) with hybrids0DFT investigation of structural, electronic, optical, mechanical, and thermoelectric properties of halide perovskites XZnCl3(X = Ag, Au, Cu)15Computational insights into the structural, electronic, mechanical, and optical properties of Cu, Ge, and Au-doped CsTiO3 for optoelectronic applications6Synthesis and analysis of surface defect induced tuning of band bending and work function of ZnO nanoparticles7First-principles calculations to investigate stability, optoelectronic, and magnetic properties of Ca-doped ZnFe2O47Band gap engineering and electronic structure of Cu2Ni(Sn,Ge,Si)Se4 kesterites: A DFT perspective on new earth-abundant semiconductors for high-performance photovoltaics4First-principles calculations to investigate structural, magneto-electronic, elastic, thermodynamic, and thermoelectric properties of Co2LuY (Y = Zr, Hf) alloys for potential industrial application7Synthesis and analysis of electrical and optical investigations of ZnO-doped sodium-titanium-silicate glasses5Synthesis, analysis and characterization of structural, optical, photoluminescence, chromaticity, antimicrobial, antioxidant, and hemolysis properties of SnO2-NiO nanocomposites4First-principles calculations to investigate structural, electronic, and optical properties of zinc-blende B x G a 1 − x N and A l x G a 1 − x N ternary alloys0First-principles study of the structural, electronic, mechanical, and optical properties of LaXO3 (X = Ga, Sc) orthorhombic perovskites: Insights into surface-dependent water adsorption4Synthesis, analysis and characterization of structural, dielectric, magnetic and optical properties of novel (1−x)BaTiO3–(x)Ba0.5Sr0.5Fe12O19 multiferroic composites for memory storage applications3Quasiparticle Band Structure and Bonding Properties of NaAg3$_{3}$O2$_{2}$: A Promising Direct‐Bandgap Semiconductor for Tandem Solar Cells1Study of structural stability, mechanical and optoelectronic properties of new earth-abundant Cu2Ni(Sn,Ge,Si)Se4 kesterites for photovoltaic applications6A combined experimental and first-principles study of tungsten ditelluride (WTe2) Weyl semimetal structure and optical characteristics2Density Functional Theory Guided Solar Cell Capacitance Simulator‐1D Simulations of Lead‐Free ASnBr 3 (A = Li, Na, K, Rb, Cs) Perovskite Solar Cell2The electronic and optical properties of two-dimensional ice monolayer under uniaxial and biaxial strains studied by first-principles calculations0First-principles calculations to investigate structural, elastic, electronic and thermodynamic properties of monoclinic GaN 5 under high pressure0Effect of Processing Temperature and Zinc Oxide Layer on Optoelectronic and Energy Efficiency Properties of Polycrystalline Silicon Thin Film0Synthesis, characterization and evaluation of the structural, electronic and antioxidant properties of biogenic carbon nitride nanoparticles1Effect of O → S anionic substitution on the structural and electronic properties of LiAg 3 X 2 (X = O and S)0Dynamic remodeling of USP28 by the selective inhibitor CAS-010: Insights from DFT and molecular dynamics simulations0Joint regulation mechanism of atomic occupation and composition on superconductivity of S-P binary cubic superconductors0First-principles calculations to investigate structural, electronic, optical, mechanical and elastic properties of orthorhombic CaSO40

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  2. First-principles calculation to investigate structural and opto-electronic properties of transition base halide perovskite oxides for solar cell applications

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    Hessa A. Alsalmah, Shahid Mehmood

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  3. Synthesis and characterization of Co3O4, CuO and NiO and nanoparticles: Evaluation of structural, vibrational, morphology and thermal properties

    Physics Letters A · 2024-05-08

    R. Varunamugi, K. Mathu Metha, C. Arun Paul, T. Sathyaseelan, S. Sathiyaraj, T. Prakash, R. Vandamar Poonguzhali, Е. Ranjith Kumar, Arunadevi Natarajan

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  4. First principles exploration of structural, mechanical, thermodynamic, optic, electronic and dynamic properties of MgNiX (X=Bi, Ge, Sb) for energy storage applications

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  5. First-principles calculations to investigate effects of strains on structural, electronic, thermodynamic, optical and thermoelectric properties of NaAs3P5 alloy

    Optik · 2024-06-15

    A. Jabar, Safae Benyoussef, L. Bahmad

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  6. First-principles calculation to investigate phase transition and associated changes in electronic, excitonic, and optical behavior of RbMgH3 perovskite polymorphs

    International Journal of Hydrogen Energy · 2024-07-11

    Djillali Bensaid, Bendouma Doumi, Allel Mokaddem, Lemya Amrani, Khadidja Mokaddem, Abla Bendahah, Adlane Sayede

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  7. First-principles calculations to investigate pressure effect on structural, mechanical, electronic and thermodynamic properties of NADFP·DMF

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    Xuan Zhang, Wei Zeng, Yong-Yi Lin, Qi‐Jun Liu, Fusheng Liu, Zheng‐Tang Liu, Zhi‐Xin Bai

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  8. First-principles calculations to investigate structural, electronic, optical and mechanical properties of Hafnium-based compounds

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  9. First-principles calculations to investigate pressure effects on the crystal structure, electronic and magnetic moment evolution of Fe 2 Te 2

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  10. Synthesis, analysis and characterization of Mo-doped Fe3O4 nanoparticles decorated on rGO as an anode for high-performance supercapacitors

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    Meng Guo, Xueguo Liu, Jia Du, Yinghan Cao, Xuyang Li, Yan Zhang

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  11. DFT Analysis of Alkali Scandium Sulfides AScS2 (A = K, Rb): Unveiling Structural, Electronic, and Optical Properties for Enhanced Photocatalysis

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    Muhammad Usman Saeed, Tayyba Usman, Shamiala Pervaiz, Zeeshan Ali, Yousef Mohammed Alanazi, Aziz-Ur-Rahim Bacha, Yasir Saeed

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  12. First‐principles calculations to investigate electronic thermodynamic and optical properties of the RbScO2 alloy

    Vietnam Journal of Chemistry · 2024-08-27

    Soukaina Dahri, A. Jabar, L. Bahmad, L.B. Drissi, Rachid Ahl Laamara

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  13. Advances in Methylammonium Lead Halide Perovskites Synthesis, Structural, Optical, and Photovoltaic Insights

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    Aloke Verma, Swapnil Jain

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  14. First-principles calculations to investigate thermodynamic, mechanical and electronic properties of Penta-C72 carbon under pressure effect

    Molecular Physics · 2024-10-09

    P. Arjun, Veerappan Nagarajan, Ramanathan Chandiramouli

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  15. Predictions on new Cu-based ABO3 (A=Cu and B=Lu, Y) oxide-perovskite for energy storage and optoelectronic applications: A DFT study

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    Nazia Bibi, Muhammad Usman, Shahzadi Noreen

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  16. A theoretical investigation of ABO3 (A=Na and B = Ti, In) perovskites for solar cell and optoelectronic applications

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  17. Combined Experimental and Theoretical Investigations of a Photoswitching Dimorphic Chlorinated Schiff Base

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  18. First-principles calculations to investigate structural, electronic, magnetic mechanical, and thermal properties of half-Heusler alloys CoYGe (Y = Mn, Fe): using GGA and GGA+U potentials

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  19. Comparative analysis of electronic, mechanical, vibrational, thermodynamical and thermoelectric properties of Li based quaternary Heusler's LiNbRhAl, LiNbRhGa and LiNbRhIn alloys: A DFT study

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  20. Surface crystal-orientation-dependent second-order nonlinear optical properties of cubic boron arsenide (c-BAs)

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  21. First-principles calculations to investigate magnetic, electronic, and thermoelectric response of europium-based half metallic ternary Zintl compounds EuMg2X2 (X=Sb and Bi)

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  22. First-principles calculations to investigate thermal and optical response properties of CdSe$$_{x}$$Te$$_{1-x}$$ alloys

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  25. DFT investigation of structural, electronic, optical, mechanical, and thermoelectric properties of halide perovskites XZnCl3(X = Ag, Au, Cu)

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  33. First-principles calculations to investigate structural, electronic, and optical properties of zinc-blende B x G a 1 − x N and A l x G a 1 − x N ternary alloys

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  36. Quasiparticle Band Structure and Bonding Properties of NaAg3$_{3}$O2$_{2}$: A Promising Direct‐Bandgap Semiconductor for Tandem Solar Cells

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  39. Density Functional Theory Guided Solar Cell Capacitance Simulator‐1D Simulations of Lead‐Free ASnBr 3 (A = Li, Na, K, Rb, Cs) Perovskite Solar Cell

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  40. The electronic and optical properties of two-dimensional ice monolayer under uniaxial and biaxial strains studied by first-principles calculations

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  42. Effect of Processing Temperature and Zinc Oxide Layer on Optoelectronic and Energy Efficiency Properties of Polycrystalline Silicon Thin Film

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  46. Joint regulation mechanism of atomic occupation and composition on superconductivity of S-P binary cubic superconductors

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