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RESEARCH PAPER · Inorganic Chemistry · 2024

DFT Investigation of Structural Stability, Optical Properties, and PCE for All-Inorganic Csx(Pb/Sn)yXz Halide Perovskites

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DFT Investigation of Structural Stability, Optical Properties, and PCE for All-Inorganic Csx(Pb/Sn)yXz Halide PerovskitesOriginalTheoretical investigation of benzodithiophene-based donor molecules in organic solar cells: from structural optimization to performance metrics21Interfacial engineering dominated passivation strategy to facilitate performance improvement of CsSnCl3 PSCs by induced Sn–O bonds: Insight from DFT calculations and device simulations19Exploring the stability and relaxation effects of (001) terminating surfaces in Mn2PtSn2Numerical investigation of PBDB-T:INTIC based bulk heterojunction organic solar cell with graphene derivatives as HTL3Deep DFT insights into interface engineering based on 2H–WSe2 buffer layer for CsPbF3 perovskite solar cells1Solar‐Tunable Reversible Photochromic Smart Window Based on BiOCl/CA Hydrogel9Computational design of BODIPY-based donor-acceptor-donor molecules for enhanced organic solar cells: A DFT and TD-DFT study4Bi-modified {110}/{001} BiOCl heterostructures with OVs for the construction of highly efficient BOC/CA-PEC hydrogel photoanode in water splitting systems6Interface and strain engineering of band alignment and photovoltaic performance in NbSiN 3 /NbGeN 3 van der Waals heterostructures0Effect of annealing temperature on the properties of CsPbBr 3 films and the performance of relevant photodetectors0Ethylene glycol solvent mediated Co-BiOCl@CoOOH with enhanced photocatalytic performance through synergy of oxygen vacancies and heterojunctions3Enhancing Surface Termination and Stability of Hybrid Halide Perovskites via Phosphonic Acid Passivation0

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  1. Theoretical investigation of benzodithiophene-based donor molecules in organic solar cells: from structural optimization to performance metrics

    RSC Advances · 2024-01-01

    Syed Muhammad Kazim Abbas Naqvi, Faheem Abbas, Sadaf Bibi, Muhammad Kamran Shehzad, Norah Saad Alhokbany, Yanan Zhu, Hui Long, Roman Borisovich Vasiliev, Zahid Nazir, Shuai Chang

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  2. Interfacial engineering dominated passivation strategy to facilitate performance improvement of CsSnCl3 PSCs by induced Sn–O bonds: Insight from DFT calculations and device simulations

    Chemical Engineering Journal · 2024-07-08

    Guanghui Lei, Bo Zhang, Xiang Cheng, Ronghui Xia, Tao Liu, Wei Zhao

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  3. Exploring the stability and relaxation effects of (001) terminating surfaces in Mn2PtSn

    Vacuum · 2025-01-06

    Sadikul Alom, Payal Saha, Bhargab Kakati, Munima B. Sahariah

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  4. Numerical investigation of PBDB-T:INTIC based bulk heterojunction organic solar cell with graphene derivatives as HTL

    Results in Surfaces and Interfaces · 2025-03-08

    Denet Davis, K. Sebastian Sudheer

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  5. Deep DFT insights into interface engineering based on 2H–WSe2 buffer layer for CsPbF3 perovskite solar cells

    Materials Today Chemistry · 2025-06-09

    Guanghui Lei, Xiang Cheng, Shuyue You, Tao Liu, Wei Zhao, Bo Zhang

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  6. Solar‐Tunable Reversible Photochromic Smart Window Based on BiOCl/CA Hydrogel

    Advanced Optical Materials · 2025-06-18

    Xiang Cheng, Bo Zhang, Guanghui Lei, Yu Long Su, Lijin Gao, Kun Du, Junyang Ma, Zijiang Sun, Wei Zhao

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  7. Computational design of BODIPY-based donor-acceptor-donor molecules for enhanced organic solar cells: A DFT and TD-DFT study

    Synthetic Metals · 2025-07-02

    Adel Alhowyan, Wael Ali Mahdi, Ahmed Obaidullah

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  8. Bi-modified {110}/{001} BiOCl heterostructures with OVs for the construction of highly efficient BOC/CA-PEC hydrogel photoanode in water splitting systems

    Chemical Engineering Journal · 2025-07-19

    Xiang Cheng, B. P. Zhang, Guanghui Lei, Yu Long Su, Lijin Gao, Junyang Ma, Kun Du, Yaowen Zhao, Wei Zhao

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  9. Interface and strain engineering of band alignment and photovoltaic performance in NbSiN 3 /NbGeN 3 van der Waals heterostructures

    Physica Scripta · 2026-01-16

    Jianfei Wang, Zhiqiang Li, Liang Ma, Yicheng Wang, Xing Xu, Yipeng Zhao

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  10. Effect of annealing temperature on the properties of CsPbBr 3 films and the performance of relevant photodetectors

    Semiconductor Science and Technology · 2026-02-01

    Zhicheng Su, Wenlei Yun, Xitao Guo, Zainab Zafar, Rongfeng Yi, Haiyan Nan

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  11. Ethylene glycol solvent mediated Co-BiOCl@CoOOH with enhanced photocatalytic performance through synergy of oxygen vacancies and heterojunctions

    Inorganic Chemistry Communications · 2026-02-21

    Xiang Cheng, Bo Zhang, Yaowen Zhao, Lijin Gao, Yu Su, Kun Du, Wei Zhao

    Read original paper ↗ ·
  12. Enhancing Surface Termination and Stability of Hybrid Halide Perovskites via Phosphonic Acid Passivation

    ACS Omega · 2026-04-28

    Israel C. Ribeiro, Iván Ornelas−Cruz, Felipe D. Picoli, Luiz N. Oliveira, Matheus Paes Lima, Ana F. Nogueira, Juarez L. F. Da Silva

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