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RESEARCH PAPER · Solar Energy · 2019

Earth-abundant nontoxic direct band gap semiconductors for photovoltaic applications by ab-initio simulations

P.D. Sreedevi, Ravindran Vidya, P. Ravindran

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Earth-abundant nontoxic direct band gap semiconductors for photovoltaic applications by ab-initio simulationsOriginalUnravelling the crystal structure and optoelectronic properties of C3H3MI3 (M = Sn, Pb) for solar cell applications2Design of High-Performance Lead-Free Quaternary Antiperovskites for Photovoltaics via Ion Type Inversion and Anion Ordering63Anti-perovskite carbides Ca 6 CSe 4 and Sr 6 CSe 4 for photovoltaics with similar optoelectronic properties to MAPbI 316Modulation effect of low-electronegativity non-metallic elements on the electronic structure of group-IVB transition metal oxides1Antiperovskite materials as promising candidates for efficient tandem photovoltaics: First-principles investigation15Earth-abundant nontoxic ternary calcium nitrides inverse perovskites for single-junction solar cells: Ab-initio simulations45Elucidating the photovoltaic effect of monoclinic K2SnBr6 by mixed-cation mixed-halide substitution from first-principles calculations6High-performance lead-free quaternary antiperovskite photovoltaic candidate Ca 6 N 2 AsSb5Discerning the crystal structure and engineering the optoelectronic properties through substitution of divalent cations (M= Zn, N = Ge) in C3H3MNI3 for solar cell applications4A DFT study of the electronic structure, optical and thermoelectric properties of perovskite CsSnBr3 compound under strains effect: Photovoltaic applications27Tuning the Electronic and Transport Properties of Three Configurations of Penta-Graphene Nanoribbons3BP/GaN and BP/GaP core/shell nanowires: theoretical insights into photovoltaic and gas-sensing abilities2Strong anharmonicity and medium-temperature thermoelectric efficiency in antiperovskite Ca 3 XN (X = P, As, Sb, Bi) compounds15Green synthesis and characterization of gold nanoparticles from discarded computer PCBs on reduction of environmental pollution4Anti-perovskites for photovoltaics: materials development and challenges25Advancing efficiency: comprehensive strategies for minimizing optical and electrical losses in group III-V compound tandem solar cells for future photovoltaic technology10Discovery of novel silicon allotropes with optimized band gaps to enhance solar cell efficiency through evolutionary algorithms and machine learning3Inorganic M 3 ACl 3 (M = Ca, Sr, Ba, A = N, P, As) perovskite-derivatives for next-generation solar cells and optoelectronics: in-depth analysis of stability, optoelectronic features, and temperature-dependent carrier mobilities10Tuning the Electronic and Optical Properties of Crystalline Anthracene by Doping and Pressure for Photovoltaic Applications5Novel two-dimensional ZnO materials for enhanced photocatalytic hydrogen evolution performance11Effect of varying cathodic voltages on the optical properties and electrical conductivity type of copper telluride thin films2Theoretical assessment of antiperovskite oxyhalides Rb3OX (X = Br, I) as promising photovoltaic materials13Ferrimagnetic semiconducting state and high thermoelectric behavior in newly synthesized ordered LaCu3Fe2RuSbO12: first-principles insight3Theoretical investigation of optoelectronic behavior and structural stability of double halide perovskites Cs2AgMCl6 (M = Rh, Ir)6Synergistic machine learning and DFT driven high-throughput screening strategy for A2BX6-Type inorganic perovskite photovoltaic materials1Energy harvesting materials and technologies towards carbon neutrality0Structural evolution, superconductivity, and high carrier mobility of anti-perovskite Ca 3 BiX (X = H, N, P): first-principles calculations0Tunable Electronic, Optoelectronic and Thermodynamic Behavior of K2PdX6 (X = F, Cl, Br, I) Double Perovskites via Strain Engineering: A First-Principles Study0Ab Initio Study of Dynamically Stable Sc2SrX4 (X = S, Se): Promising Ternary Chalcogenides for Green Energy Harvesting2Phase stability and optoelectronic properties of antiperovskite derivatives A3BiX3 (A = Sr, Ba; X = Cl, Br): theoretical insights into composition and pressure effects6Band gap engineering and property enhancement in BiFeO3 via anionic sulfur substitution2Computational discovery of efficient photovoltaic materials: structural stability and optoelectronic properties of Ba4MAs4 (M = Si4+, Ge4+, Ti4+)0First-principles insights into the optoelectronic and photovoltaic potential of the lead-free double perovskite Cs2NaScI61Structure–property relationships in novel quaternary Cs–Cu chalcogenides: A first-principles investigation for energy conversion applications0Density Functional Study of the Electronic, Photovoltaic, Elastic, and Infrared Properties of P‐62m Na X P ( X = Sr, Ba)0

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  1. Unravelling the crystal structure and optoelectronic properties of C3H3MI3 (M = Sn, Pb) for solar cell applications

    Solar Energy Materials and Solar Cells · 2021-05-13

    G. Kruthika, Ponniah Ravindran

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  2. Design of High-Performance Lead-Free Quaternary Antiperovskites for Photovoltaics via Ion Type Inversion and Anion Ordering

    Journal of the American Chemical Society · 2021-08-02

    Dan Han, Chunbao Feng, Mao‐Hua Du, Tao Zhang, Shizhe Wang, Gang Tang, Thomas Bein, H. Ebert

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  3. Anti-perovskite carbides Ca 6 CSe 4 and Sr 6 CSe 4 for photovoltaics with similar optoelectronic properties to MAPbI 3

    Journal of Materials Chemistry A · 2022-01-01

    Wenhui Guo, Hongxia Zhong, Juan Du, Yaohui Zhu, Shiming Liu, Yong He, Chong Tian, Min Zhang, Xinqiang Wang, Junjie Shi

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  4. Modulation effect of low-electronegativity non-metallic elements on the electronic structure of group-IVB transition metal oxides

    Materials Science in Semiconductor Processing · 2022-02-28

    Juan Gao, Zhuo Mu, Wenlong Jiang, Zheng‐Tang Liu, Qi‐Jun Liu

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  5. Antiperovskite materials as promising candidates for efficient tandem photovoltaics: First-principles investigation

    Materials Science in Semiconductor Processing · 2022-04-25

    P.D. Sreedevi, Ravindran Vidya, Ponniah Ravindran

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  6. Earth-abundant nontoxic ternary calcium nitrides inverse perovskites for single-junction solar cells: Ab-initio simulations

    Materials Science in Semiconductor Processing · 2022-07-18

    Smahane Dahbi, N. Tahiri, Omar El Bounagui, Hamid Ez-zahraouy A

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  7. Elucidating the photovoltaic effect of monoclinic K2SnBr6 by mixed-cation mixed-halide substitution from first-principles calculations

    Journal of Physics D Applied Physics · 2022-11-01

    P.D. Sreedevi, Ponniah Ravindran

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  8. High-performance lead-free quaternary antiperovskite photovoltaic candidate Ca 6 N 2 AsSb

    Physical Chemistry Chemical Physics · 2023-01-01

    Yanru Guo, Xue Liu, Huaxin Wang, Zhigang Zang, Ru Li

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  9. Discerning the crystal structure and engineering the optoelectronic properties through substitution of divalent cations (M= Zn, N = Ge) in C3H3MNI3 for solar cell applications

    Materials Science in Semiconductor Processing · 2023-03-21

    G. Kruthika, Ponniah Ravindran

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  10. A DFT study of the electronic structure, optical and thermoelectric properties of perovskite CsSnBr3 compound under strains effect: Photovoltaic applications

    Modern Physics Letters B · 2023-09-26

    Abdelmajid El Badraoui, Smahane Dahbi, N. Tahiri, Omar El Bounagui, Hamid Ez-zahraouy A

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  11. Tuning the Electronic and Transport Properties of Three Configurations of Penta-Graphene Nanoribbons

    Acta Physica Polonica A · 2023-10-01

    M. Balvasi, A. Avazpour, Jaafar Jalilian, Moslem Zareh Bidsardare

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  12. BP/GaN and BP/GaP core/shell nanowires: theoretical insights into photovoltaic and gas-sensing abilities

    Nanoscale · 2024-01-01

    Rishit S. Shukla, Vidit B. Zala, Sanjeev Kumar Gupta, Pankaj N. Gajjar

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  13. Strong anharmonicity and medium-temperature thermoelectric efficiency in antiperovskite Ca 3 XN (X = P, As, Sb, Bi) compounds

    Journal of Materials Chemistry A · 2024-01-01

    Shuyao Lin, Jincheng Yue, Wenling Ren, Chen Shen, Hongbin Zhang

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  14. Green synthesis and characterization of gold nanoparticles from discarded computer PCBs on reduction of environmental pollution

    AIP Advances · 2024-05-01

    Pronoy Mondal, Mohammad Salman Haque, Biswajit Ghose, Ahsan Ahammed Afridi

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  15. Anti-perovskites for photovoltaics: materials development and challenges

    Journal of Physics D Applied Physics · 2024-05-20

    Dhiman Kalita, Puspanjali Sahu, Unnikrishnan Manju

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  16. Advancing efficiency: comprehensive strategies for minimizing optical and electrical losses in group III-V compound tandem solar cells for future photovoltaic technology

    Engineering Research Express · 2024-06-26

    Swati S Soley, Shrikant Verma, Narendra Khatri, Sumit Pokhriyal

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  17. Discovery of novel silicon allotropes with optimized band gaps to enhance solar cell efficiency through evolutionary algorithms and machine learning

    Computational Materials Science · 2024-09-21

    Mostafa Yaghoobi, Mojtaba Alaei, Mahtab Shirazi, Nafise Rezaei, Stefano de Gironcoli

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  18. Inorganic M 3 ACl 3 (M = Ca, Sr, Ba, A = N, P, As) perovskite-derivatives for next-generation solar cells and optoelectronics: in-depth analysis of stability, optoelectronic features, and temperature-dependent carrier mobilities

    Journal of Materials Chemistry A · 2025-01-01

    Zia Ur Rehman, Zijing Lin

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  19. Tuning the Electronic and Optical Properties of Crystalline Anthracene by Doping and Pressure for Photovoltaic Applications

    ACS Omega · 2025-01-24

    Congqing Yang, Xuan Luo

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  20. Novel two-dimensional ZnO materials for enhanced photocatalytic hydrogen evolution performance

    Applied Surface Science · 2025-03-23

    Peixian Wang, Bin Song, Gaoling Zhao

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  21. Effect of varying cathodic voltages on the optical properties and electrical conductivity type of copper telluride thin films

    Academia Nano Science Materials Technology · 2025-03-27

    O. I. Olusola, Olajide Olusola, Nkiruka E. Adesiji, Sunday Babatunde Ibikunle, Johnson A. Adedeji, Olufemi Olusola, Olufemi Olusola, Agnes Funmilayo Afolabi, Sunday Samuel Oluyamo

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  22. Theoretical assessment of antiperovskite oxyhalides Rb3OX (X = Br, I) as promising photovoltaic materials

    Materials Today Chemistry · 2025-06-27

    Diwen Liu, Kaixin Cao, Xiaowei Dai, Rongjian Sa

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  23. Ferrimagnetic semiconducting state and high thermoelectric behavior in newly synthesized ordered LaCu3Fe2RuSbO12: first-principles insight

    Physica Scripta · 2025-07-01

    H.M.W. Safdar, Shehla Yasmeen, Usman Saeed, Safdar Nazir

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  24. Theoretical investigation of optoelectronic behavior and structural stability of double halide perovskites Cs2AgMCl6 (M = Rh, Ir)

    Computational Materials Science · 2025-08-04

    Diwen Liu, Xinquan Shen, Yuxin Cai, Lanhua Wu, Yue Qiu, Fang Liu, Rongjian Sa

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  25. Synergistic machine learning and DFT driven high-throughput screening strategy for A2BX6-Type inorganic perovskite photovoltaic materials

    Solar Energy Materials and Solar Cells · 2025-12-24

    Heng Ni, Yuling Han, Yijun Zhang, Xiaodong Yang, Yang Shen

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  26. Energy harvesting materials and technologies towards carbon neutrality

    Elsevier eBooks · 2026-01-01

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  27. Structural evolution, superconductivity, and high carrier mobility of anti-perovskite Ca 3 BiX (X = H, N, P): first-principles calculations

    Physical Chemistry Chemical Physics · 2026-01-01

    Jingjing Chen, Yangbo Li, Miao Yu, Zhengwei Tang, Kuang Xiao-Yu, Aijie Mao

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  28. Tunable Electronic, Optoelectronic and Thermodynamic Behavior of K2PdX6 (X = F, Cl, Br, I) Double Perovskites via Strain Engineering: A First-Principles Study

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  29. Ab Initio Study of Dynamically Stable Sc2SrX4 (X = S, Se): Promising Ternary Chalcogenides for Green Energy Harvesting

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  30. Phase stability and optoelectronic properties of antiperovskite derivatives A3BiX3 (A = Sr, Ba; X = Cl, Br): theoretical insights into composition and pressure effects

    Materials Today Chemistry · 2026-02-06

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  31. Band gap engineering and property enhancement in BiFeO3 via anionic sulfur substitution

    Materials Today Communications · 2026-03-01

    Sa Zhang, Guangqiang Liu, Xi Wang, Menglu Li, Liang Qiao, Haiyan Xiao

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  32. Computational discovery of efficient photovoltaic materials: structural stability and optoelectronic properties of Ba4MAs4 (M = Si4+, Ge4+, Ti4+)

    Materials Today Chemistry · 2026-04-23

    Diwen Liu, Kaixin Cao, Rongjian Sa

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  33. First-principles insights into the optoelectronic and photovoltaic potential of the lead-free double perovskite Cs2NaScI6

    Chemical Physics · 2026-04-30

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  34. Structure–property relationships in novel quaternary Cs–Cu chalcogenides: A first-principles investigation for energy conversion applications

    Journal of Physics and Chemistry of Solids · 2026-06-26

    J. Islah, Boutaina Akenoun, Hamid Ez-zahraouy A

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  35. Density Functional Study of the Electronic, Photovoltaic, Elastic, and Infrared Properties of P‐62m Na X P ( X = Sr, Ba)

    physica status solidi (b) · 2026-08-01

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