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RESEARCH PAPER · Journal of Wuhan University of Technology-Mater Sci Ed · 2023

First Principle Study of Cesium-based Lead-free Halide Double Perovskites

Wei Zheng, Xiaoyan Gan, Dingjin Du, Yajie Wang, Siqi Dai, Liling Guo, Hanxing Liu

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First Principle Study of Cesium-based Lead-free Halide Double PerovskitesOriginalFirst-principles investigation of the structural stability, electronic, and thermodynamic properties of Ba 2 NaHaO 6 (Ha = Cl, Br, I) periodate double perovskites12Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B = Rb, In, Na and B'=Ir, As, Rh): A first-principles investigation89High photovoltaic performance of lead-free Cs2AgInCl6-xBrx perovskite solar cell using DFT and SCAPS-1D simulations26First-principles study on structural, electronic, and optical properties of mixed alloys of Cs2Ag(SbxBi1−x)Br6 double perovskites for optoelectronic applications16Temperature dependence analysis of Magnetic Tunnel junction Performance Parameters using Different Halide Nanocomposite Materials2Enhancing photovoltaic performance in copper-based perovskites: A comparative analysis of 3D and 2D structural paradigms for superior efficiency20Fundamental physical features of the rhombohedral structure of double perovskite compounds Ba2NbBO6 (B = As, Sb, and Bi)4Designing Double Perovskites with Organic Dications for Enhancing Stability and Photoelectrical Performance0Numerical study on K2CuBiBr6 perovskite solar cell delivering power conversion efficiency of ∼17 %0Optoelectronic characteristics and stability evaluation of Ba 2 TiMxO 6 (Mx = Ge, Sn, Se, Te) p-type semiconductors as candidates for functional layers in optoelectronic devices7Evaluating A2SrGeI6 (A = K and Rb) Lead-Free double Perovskites: Structural, Elastic, and optoelectronic insights for clean energy43Wide Bandgap Perovskites: A Comprehensive Review of Recent Developments and Innovations40Numerical analysis of K 2 CuBiBr 6 for enhanced solar cell performance potential10Cesium-based perovskite hydrides: A theoretical insight into hydrogen storage and optoelectronic characteristics34Revealing InPbBr 3 Perovskite’s Potential: A DFT, Scaps and Machine Learning-Based Study for Next-Generation Solar Cells6Eco-friendly fluoroperovskites Cs2InSbF6 and Cs2CuBiF6 for advanced optical and optoelectronic technologies2Harnessing solar energy with lead-free Tl2BPI6 (B = Cs, Rb) double perovskites for photocatalytic water splitting16Bridging first-principles calculations and device simulations of A 3 GaI 6 (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D18Uncovering a stable Cs 2 SnGeCl 6 -lead-free halide double perovskite for photovoltaics through integrated DFT and SCAPS-1D analysis1Alloy of In3+ into lead-free double perovskite Cs2AgBiBr6 with composition-dependent indirect and direct bandgap0Electronic structure, stability and optical properties of Rh-centred double fluoride perovskites Rb2XRhF6 (X = Li, Na, K): A first-principles study4The hydrogen storage, optoelectronic, mechanical, structural and thermodynamic attributes of alkali based (Li/Na/K)SH3 perovskite hydrides for sustainable energies1Optoelectronic and thermoelectric properties of K2CuXI6 (X = Sb, Bi) halide double perovskites: A first-principles study0Analysis of the photoelectric properties and application potential of cesium-based lead-free double perovskites Cs2PtCl6, CsZrI6 and Cs2TeBr60

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  1. First-principles investigation of the structural stability, electronic, and thermodynamic properties of Ba 2 NaHaO 6 (Ha = Cl, Br, I) periodate double perovskites

    Journal of Materials Chemistry A · 2024-01-01

    Zia Ur Rehman, Zijing Lin

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  2. Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B = Rb, In, Na and B'=Ir, As, Rh): A first-principles investigation

    Journal of Physics and Chemistry of Solids · 2024-02-20

    Hudabia Murtaza, Quratul Ain, Junaid Munir, Hamid M. Ghaithan, Mubashar Ali, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid

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  3. High photovoltaic performance of lead-free Cs2AgInCl6-xBrx perovskite solar cell using DFT and SCAPS-1D simulations

    Materials Today Communications · 2024-03-12

    Brij Kumar Bareth, Madhvendra Nath Tripathi, Ragini Maravi

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  4. First-principles study on structural, electronic, and optical properties of mixed alloys of Cs2Ag(SbxBi1−x)Br6 double perovskites for optoelectronic applications

    Computational Materials Science · 2024-03-25

    Abdulmutta Thatribud, Areefen Rassamesard

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  5. Temperature dependence analysis of Magnetic Tunnel junction Performance Parameters using Different Halide Nanocomposite Materials

    Transactions on Electrical and Electronic Materials · 2024-10-23

    Seema Kumari, Rekha Yadav

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  6. Enhancing photovoltaic performance in copper-based perovskites: A comparative analysis of 3D and 2D structural paradigms for superior efficiency

    Journal of Power Sources · 2024-12-09

    Abhinit Pradhan, Poonam Subudhi, Deepak Punetha

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  7. Fundamental physical features of the rhombohedral structure of double perovskite compounds Ba2NbBO6 (B = As, Sb, and Bi)

    Chemical Physics · 2024-12-14

    Saber Sâad Essaoud, Missoum Radjai, Abdelmadjid Bouhemadou, Mohammed Elamin Ketfi, Djamel Allali

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  8. Designing Double Perovskites with Organic Dications for Enhancing Stability and Photoelectrical Performance

    ChemPhysChem · 2024-12-16

    Yan Chen, Xunlei Ding, Shaopeng Xu, Xin‐Ying Shi, Yan Yan, Ang‐Ran Wen, Wei Li, Jiao-Jiao Chen

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  9. Numerical study on K2CuBiBr6 perovskite solar cell delivering power conversion efficiency of ∼17 %

    AIP conference proceedings · 2025-01-01

    Jyoti, Deboraj Muchahary

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  10. Optoelectronic characteristics and stability evaluation of Ba 2 TiMxO 6 (Mx = Ge, Sn, Se, Te) p-type semiconductors as candidates for functional layers in optoelectronic devices

    Journal of Materials Chemistry C · 2025-01-01

    Zia Ur Rehman, Zijing Lin

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  11. Evaluating A2SrGeI6 (A = K and Rb) Lead-Free double Perovskites: Structural, Elastic, and optoelectronic insights for clean energy

    Inorganic Chemistry Communications · 2025-01-15

    Asif Nawaz Khan, Selma Rabhi, Muhammad Awais Jehangir, Rania Charif, Naimat Ullah Khan, Anfal Begagra, Hadbi Mohammed, Tarek Hidouri, Hala H. Abd El‐Gawad

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  12. Wide Bandgap Perovskites: A Comprehensive Review of Recent Developments and Innovations

    Small · 2025-04-01

    Kyoung‐Tae Kim, Taeho Moon, Jinhyun Kim

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  13. Numerical analysis of K 2 CuBiBr 6 for enhanced solar cell performance potential

    Modelling and Simulation in Materials Science and Engineering · 2025-05-15

    Jyoti, Deboraj Muchahary

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  14. Cesium-based perovskite hydrides: A theoretical insight into hydrogen storage and optoelectronic characteristics

    Solid State Communications · 2025-06-11

    Md. Tarekuzzaman, Md. Shahazan Parves, Md Zillur Rahman, Sayed Sahriar Hasan

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  15. Revealing InPbBr 3 Perovskite’s Potential: A DFT, Scaps and Machine Learning-Based Study for Next-Generation Solar Cells

    NANO · 2025-09-22

    Md. Harun-Or-Rashid, Md Aminur Rahman, MD Mahmud Hasan Munna, Muhammad Naeem Tabassam, Md Amzad Sadik Abid, Mudabbir Hussan, Shovon Mondal, Md. Monirul Islam, Lotfi Mouni, Ahmed Nabih Zaki Rashed, Md. Ferdous Rahman

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  16. Eco-friendly fluoroperovskites Cs2InSbF6 and Cs2CuBiF6 for advanced optical and optoelectronic technologies

    Solid State Sciences · 2025-10-15

    Djelti Radouan, Lakhdar Benahmedi, Besbes Anissa, Aissani Ali, Bendehiba Sid Ahmed

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  17. Harnessing solar energy with lead-free Tl2BPI6 (B = Cs, Rb) double perovskites for photocatalytic water splitting

    Ceramics International · 2025-10-17

    Asif Nawaz Khan, Selma Rabhi, Naimat Ullah Khan, Sajid Ali Ansari, Shima Sadaf, Mir Waqas Alam

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  18. Bridging first-principles calculations and device simulations of A 3 GaI 6 (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D

    RSC Advances · 2026-01-01

    Muhammad Awais Jehangir, Selma Rabhi, Rachid Makhloufi, Asadul Islam Shimul, Asif Nawaz Khan, Ibrahim Yaacoub Bouderbala, Omar Alsalmi, Shima Sadaf, Mir Waqas Alam

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  19. Uncovering a stable Cs 2 SnGeCl 6 -lead-free halide double perovskite for photovoltaics through integrated DFT and SCAPS-1D analysis

    RSC Advances · 2026-01-01

    Hadjer Bendjilali, Selma Rabhi, Asadul Islam Shimul, Shima Sadaf, Sajid Ali Ansari, Mir Waqas Alam

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  20. Alloy of In3+ into lead-free double perovskite Cs2AgBiBr6 with composition-dependent indirect and direct bandgap

    Chemical Physics · 2026-02-23

    Lifang Xu, Ying Yu, Yangqing Wu, Bingqiang Cao

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  21. Electronic structure, stability and optical properties of Rh-centred double fluoride perovskites Rb2XRhF6 (X = Li, Na, K): A first-principles study

    Computational Condensed Matter · 2026-04-15

    Mwende Mbilo, Wislay Nyangau Onsate, Robinson Juma Musembi, Fanuel Mugwanga Keheze, Refilwe Edwin Mapasha

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  22. The hydrogen storage, optoelectronic, mechanical, structural and thermodynamic attributes of alkali based (Li/Na/K)SH3 perovskite hydrides for sustainable energies

    Materials Chemistry and Physics · 2026-04-19

    Hudabia Murtaza, Saif M. H. Qaid, Quratul Ain, Hamid M. Ghaithan, Mahvish Shaheen, Muath Alkadi, Suliman Mubarak Alshammari, Junaid Munir, Abdullah Saleh Aldwayyan

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  23. Optoelectronic and thermoelectric properties of K2CuXI6 (X = Sb, Bi) halide double perovskites: A first-principles study

    Journal of materials research/Pratt's guide to venture capital sources · 2026-05-13

    Muhammad Ali, Muhammad Jamil, Zia Ur Rehman, Babar Ali, Sadia Jameel, Amir Muhammad Afzal, Zijing Lin

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  24. Analysis of the photoelectric properties and application potential of cesium-based lead-free double perovskites Cs2PtCl6, CsZrI6 and Cs2TeBr6

    Journal of Solid State Chemistry · 2026-05-16

    Gang Liu, Baonan Jia, Yuxi Du, Yali Tuo, Shengjiao Qian, Bohao Cui, Yuxi Bi, Chao Dong, Jiangzhou Xie, Changcheng Chen, Pengfei Lu

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