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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2020

Effects of compositional engineering and surface passivation on the properties of halide perovskites: a theoretical understanding

Junxian Liu, Jian Kang, Shan Chen, Jessica Jein White, Huajie Yin, Porun Liu, Huijun Zhao, Yun Wang

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Effects of compositional engineering and surface passivation on the properties of halide perovskites: a theoretical understandingOriginalInterfacial toughening with self-assembled monolayers enhances perovskite solar cell reliability625Design of (C3N2H5)(1-x)CsxPbI3 as a novel hybrid perovskite with strong stability and excellent photoelectric performance: A theoretical prediction18Cesium-doped Ti3C2Tx MXene for efficient and thermally stable perovskite solar cells67Unveiling the roles of halogen ions in the surface passivation of CsPbI 3 perovskite solar cells37A review on theoretical studies of structural and optoelectronic properties of FA ‐based perovskite materials with a focus on FAPbI 343Influence of the Alkyl Chain Length of (Pentafluorophenylalkyl) Ammonium Salts on Inverted Perovskite Solar Cell Performance16DFT and AMPS-1D simulation analysis of all-perovskite solar cells based on CsPbI3/FAPbI3 bilayer structure66Cooperative multiple interactions of donor–π–acceptor dyes enhance the efficiency and stability of perovskite solar cells8First-Principles Study of Group VA Monolayer Passivators for Perovskite Solar Cells7Lead-free cesium antimony halide perovskites: halide alloying, surfaces, interfaces, and clusters28A first-principles study of organic Lewis bases for passivating tin-based perovskite solar cells5Electron-withdrawing organic ligand for high-efficiency all-perovskite tandem solar cells149A theoretical review of passivation technologies in perovskite solar cells27Study of half-metallic ferromagnetism and transport properties of Cs2XI6 (X = transition metals) for spintronic and energy harvesting applications12Ramifications of co-substitution on crystal structure and optical performance of RT synthesized Cs1-xPbI3-x - xRbCl (x=0 to 0.8) solid solutions2XPS visualization of soft and hard Lewis base passivation of defects in MAPbI3 perovskite15A First-Principles Study of Doped Graphene Clusters for Passivating Tin-Based Perovskite Solar Cells0Coupling Selective Organic Oxidation With Hydrogen Evolution Over Metal Halide Perovskite Photocatalysts: Halide‐Dependent Design, Mechanisms, and Stability Challenges0Defect states and charge carrier dynamics in lead-free metal halide perovskites2Cyclodextrins and Cyclodextrin‐Based Polymers and Their Supramolecular Host–Guest Interactions for Sustainable Water Purification and Perovskite Solar Cell Devices: A Review0

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  1. Interfacial toughening with self-assembled monolayers enhances perovskite solar cell reliability

    Science · 2021-05-06

    Zhenghong Dai, Srinivas Karthik Yadavalli, Min Chen, Ali Abbaspour Tamijani, Yue Qi, Nitin P. Padture

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  2. Design of (C3N2H5)(1-x)CsxPbI3 as a novel hybrid perovskite with strong stability and excellent photoelectric performance: A theoretical prediction

    Solar Energy Materials and Solar Cells · 2021-09-21

    Zhengyang Gao, Min Wang, Hanwen Zhang, Shengyi Chen, Chongchong Wu, Ian Donald Gates, Weijie Yang, Xunlei Ding, Jianxi Yao

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  3. Cesium-doped Ti3C2Tx MXene for efficient and thermally stable perovskite solar cells

    Cell Reports Physical Science · 2021-09-30

    Abdulaziz S. R. Bati, Albertus Adrian Sutanto, Mengmeng Hao, Munkhbayar Batmunkh, Yusuke Yamauchi, Lianzhou Wang, Yun Wang, Mohammad Khaja Nazeeruddin, Joseph George Shapter

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  4. Unveiling the roles of halogen ions in the surface passivation of CsPbI 3 perovskite solar cells

    Physical Chemistry Chemical Physics · 2022-01-01

    Shichuang Han, Li Guan, Tao Yin, Jianen Zhang, Jianxin Guo, Xiaobo Chen, Xu Li

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  5. A review on theoretical studies of structural and optoelectronic properties of FA ‐based perovskite materials with a focus on FAPbI 3

    International Journal of Energy Research · 2022-05-11

    Maryam RaeisianAsl, Sara Panahi, Maryam Jamaati, Saeedeh Sarabadani Tafreshi

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  6. Influence of the Alkyl Chain Length of (Pentafluorophenylalkyl) Ammonium Salts on Inverted Perovskite Solar Cell Performance

    ACS Applied Materials & Interfaces · 2022-08-23

    Hui Li, Ronan Chu, Guanran Zhang, Paul L. Burn, I. Gentle, Paul E. Shaw

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  7. DFT and AMPS-1D simulation analysis of all-perovskite solar cells based on CsPbI3/FAPbI3 bilayer structure

    Solar Energy Materials and Solar Cells · 2022-09-29

    Ali Hajjiah, Mohammed Gamal, Ishac Kandas, Nima E. Gorji, Nader Shehata

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  8. Cooperative multiple interactions of donor–π–acceptor dyes enhance the efficiency and stability of perovskite solar cells

    Physical Chemistry Chemical Physics · 2023-01-01

    Xiufang Hou, Weiyi Zhang, Quan‐Song Li

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  9. First-Principles Study of Group VA Monolayer Passivators for Perovskite Solar Cells

    ACS Applied Nano Materials · 2023-03-14

    Oscar J. Allen, Jian Kang, Yun Wang

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  10. Lead-free cesium antimony halide perovskites: halide alloying, surfaces, interfaces, and clusters

    Journal of Materials Science · 2023-12-31

    Rogério Almeida Gouvêa, Mário Lúcio Moreira, Chandra Veer Singh, Marcos J. L. Santos

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  11. A first-principles study of organic Lewis bases for passivating tin-based perovskite solar cells

    Physical Chemistry Chemical Physics · 2024-01-01

    Oscar J. Allen, Zhenzhen Wu, Jian Kang, Jack Jon Hinsch, Shiwei Yin, Yun Wang

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  12. Electron-withdrawing organic ligand for high-efficiency all-perovskite tandem solar cells

    Nature Energy · 2024-01-12

    Danni Yu, Mengling Pan, Gaoqi Liu, Xianyuan Jiang, Xin Wen, Wenzhuo Li, Shaojie Chen, Wenjia Zhou, Hao Wang, Yue Lu, Mingyu Ma, Zihao Zang, Peihong Cheng, Qingqing Ji, Fan Zheng, Zhijun Ning

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  13. A theoretical review of passivation technologies in perovskite solar cells

    Energy Materials · 2024-04-22

    Oscar J. Allen, Jian Kang, Shangshu Qian, Jack Jon Hinsch, Lei Zhang, Yun Wang

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  14. Study of half-metallic ferromagnetism and transport properties of Cs2XI6 (X = transition metals) for spintronic and energy harvesting applications

    Journal of Physics and Chemistry of Solids · 2024-09-27

    Ayman S. Alofi, Ahmad Ayyaz, Noura Dawas Alkhaldi, Noureddine Sfina, Abeer Mera, Hamid Ullah, Qasim Mahmood

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  15. Ramifications of co-substitution on crystal structure and optical performance of RT synthesized Cs1-xPbI3-x - xRbCl (x=0 to 0.8) solid solutions

    Journal of Physics and Chemistry of Solids · 2025-01-28

    Niloy Basu, Lokanath Mohapatra, Ayyappan Sathya, K. R. S. Preethi Meher

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  16. XPS visualization of soft and hard Lewis base passivation of defects in MAPbI3 perovskite

    Physica B Condensed Matter · 2025-04-15

    Ivan S. Zhidkov, Maxim Gerasimov, Victoria V. Ozerova, Lyubov' Anatol'evna Frolova, Marina Igorevna Ustinova, Azat F. Akbulatov, Andrey I. Kukharenko, Pavel Anatol'evich Troshin, Ernst Z. Kurmaev

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  17. A First-Principles Study of Doped Graphene Clusters for Passivating Tin-Based Perovskite Solar Cells

    SSRN Electronic Journal · 2026-01-01

    Oscar J. Allen, Xuanwen Zheng, Jordan Clive Barker, Shiwei Yin, Yun Wang

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  18. Coupling Selective Organic Oxidation With Hydrogen Evolution Over Metal Halide Perovskite Photocatalysts: Halide‐Dependent Design, Mechanisms, and Stability Challenges

    EcoEnergy · 2026-07-28

    Jutarat Jitrada, Lizhen Liu, Patchanita Thamyongkit, Yanfa Yan, Jun Huang

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  19. Defect states and charge carrier dynamics in lead-free metal halide perovskites

    Materials Science in Semiconductor Processing · 2026-08-06

    David Olubiyi Obada, Simeon A. Abolade, Shittu B. Akinpelu, R. Syam Kumar, David Dodoo‐Arhin, Aniekan Magnus Ukpong, Akinlolu Akande

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  20. Cyclodextrins and Cyclodextrin‐Based Polymers and Their Supramolecular Host–Guest Interactions for Sustainable Water Purification and Perovskite Solar Cell Devices: A Review

    ChemPlusChem · 2026-09-01

    Anny Leudjo Taka, Seyed Hesam‐Aldin Samaei, Jinkai Xue, Vivek Maheshwari

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