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65 works

Work: First-principles quantum mechanical calculations of physical characteristics of oxides perovskite A2BaMoO6 (A = Li, K, and Cs) materials for efficient photocatalytic technological applications

  1. Optoelectronic and thermoelectric properties of new lead-free K2NaSbZ6 (Z = Br, I) halide double-perovskites for clean energy applications: a DFT study

    Abderrazak Boutramine, Samah Al‐Qaisi, Saidi Samah +6

    Article20249 citations
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  2. Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba<sub>2</sub>InTaO<sub>6</sub>

    Sajad Ahmad Dar, Ramesh Sharma, Vipul Srivastava +1

    Article20199 citations
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  3. First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology

    Nasir Rahman, Mudasser Husain, Younas Ahmad +13

    Article20246 citations
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  4. Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications

    Jitendra Kumar Bairwa, Monika Rani, Peeyush Kumar Kamlesh +6

    Article20235 citations
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  5. First-principles calculations to investigate electronic, structural, optical, and thermoelectric properties of semiconducting double perovskite Ba2YBiO6

    Samah Al‐Qaisi, Muhammad Mushtaq, Jamila S. Alzahrani +7

    Article20225 citations
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  6. Effect of Anion on Optoelectronic and Thermoelectric Properties Cubic Double Perovskites A2(Sr, Ba)WMgO6 for Low-Cost Energy Technologies: A Computational Simulation Study

    Muhammad Aslam, Zubair Waseem, Muhammad Mahadi Abdul Jamil +5

    Article20245 citations
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  7. Investigating the structural, electronic, and optical properties of the novel double perovskite K2AgBiI6 using DFT

    Mohamed Karouchi, Abdelkebir Ejjabli, Omar Bajjou +5

    Article20245 citations
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  8. Computational Exploration of Structural, Elastic, Optoelectronic and Magnetic Properties of A2YHgCl6 (A = Cs, K) Using Enhanced Computational Techniques

    Kiran Riaz, Nidhal Drissi, Sahar Abdalla +7

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  9. Highly efficient and stable Ra2LaNbO6 double perovskite for energy conversion device applications

    Jitendra Kumar Bairwa, Peeyush Kumar Kamlesh, Upasana Rani +5

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  10. First-principles calculations to investigate structural, elastic, optical, and thermoelectric properties of narrow band gap semiconducting cubic ternary fluoroperovskites barium based BaMF3 (M = Ag and Cu) compounds

    Nasir Rahman, Mudasser Husain, Sattam Al Otaibi +6

    Article20224 citations
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  11. First-principles structural, elastic and optoelectronics study of sodium niobate and tantalate perovskites

    Shaukat Ali Khattak, Saikh Mohammad Wabaidur, Md Ataul Islam +9

    Article20224 citations
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  12. Computational Prediction on the Stability, Opto-electronic and Thermoelectric Properties of Double Perovskite Compound Sr2CrBiO6: a First Principles Investigation

    Jisha Annie Abraham, Mumtaz Manzoor, Ramesh Sharma +4

    Article20244 citations
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  13. Inspecting the structural stability, magneto-opto-electronic, and transport characteristics of half-metallic ferromagnets double perovskite oxide (Sr2MoSbO6): A DFT study

    Nazia Iram, Dalia Fouad, Ramesh Sharma +1

    Article20244 citations
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  14. Rare earth-based oxides double perovskites A2NiMnO6 (A= La and gd): Applications in magneto-caloric, photo-catalytic and thermoelectric devices

    Monika Rani, Peeyush Kumar Kamlesh, Sunil Kumawat +4

    Article20233 citations
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  15. Investigation of lead-free direct bandgap Ca<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si13.svg" display="inline" id="d1e887"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>MAsO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si14.svg" display="inline" id="d1e895"><mml:msub><mml:mrow/><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub></mml:math> (M=Ga, In) double perovskites for optoelectronic and thermoelectric applications: A first principles study

    Abu Raihan, Mohammad Abdur Rashid, Mashnon Hasan Fahim +2

    Article20243 citations
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    Other3 citations
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    Other3 citations
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    Other3 citations
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  19. Rationalization of Double Perovskite Oxides as Energy Materials: A Theoretical Insight from Electronic and Optical Properties

    Manasa G. Basavarajappa, Sudip Chakraborty

    Review article20223 citations
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  20. Unveiling the potential of CuAl<sub>x</sub>Ga<sub>1−x</sub>Se<sub>2</sub> (x = 0.25) chalcopyrite as absorbent for photovoltaic application: first-principles insights into the structural, elastic, mechanical, electronic, thermodynamic and optical properties

    Soufyane Belhachi, Mohammed Benali Kanoun, Souraya Goumri‐Said

    Article20243 citations
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  21. Investigating the Physical Characteristics of Halide Double Perovskites X2LiSbI6 (X = K, Cs): A First-Principles Approach

    Masoofa Akhtar, Faisal Katib Alanazi, Muhammad Sajid +10

    Article20253 citations
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  22. Comprehensive exploration of rare-earth chalcogenides: A DFT-based investigation into their optoelectronic, elastic, thermomechanical and magnetic properties for advanced functional and high-temperature applications

    Soufyane Belhachi, Saidi Samah, Sahar Abdalla +4

    Article20253 citations
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  23. K<sub>2</sub><scp>AlInZ</scp><sub>6</sub> (Z = F, Cl, Br) Double Perovskites: Potential Candidates for Optoelectronic and Photovoltaic Devices

    Samah Saidi, Soufyane Belhachi, Sahar Abdalla +7

    Article20253 citations
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    Other3 citations
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    Other3 citations
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