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RESEARCH PAPER · Advanced Electronic Materials · 2019

Design of Mixed‐Cation Tri‐Layered Pb‐Free Halide Perovskites for Optoelectronic Applications

Zhun Liu, Xingang Zhao, Alex Zunger, Lijun Zhang

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Design of Mixed‐Cation Tri‐Layered Pb‐Free Halide Perovskites for Optoelectronic ApplicationsOriginalMaterial Design and Optoelectronic Properties of Three-Dimensional Quadruple Perovskite Halides92Chemical Diversity in Lead-Free, Layered Double Perovskites: A Combined Experimental and Computational Approach742D organic‐inorganic hybrid perovskite materials for nonlinear optics131Computational functionality‐driven design of semiconductors for optoelectronic applications58Cs4Cd1– x Mn x Bi2Cl12A Vacancy-Ordered Halide Perovskite Phosphor with High-Efficiency Orange-Red Emission94p‐Type Transparent Quadruple Perovskite Halide Conductors: Fact or Fiction?25A‐Site Cation Engineering of Metal Halide Perovskites: Version 3.0 of Efficient Tin‐Based Lead‐Free Perovskite Solar Cells138High‐throughput computational materials screening and discovery of optoelectronic semiconductors100High‐throughput computational design of halide perovskites and beyond for optoelectronics26Exotic Structural and Optoelectronic Properties of Layered Halide Double Perovskite Polymorphs8Strategies to Improve Luminescence Efficiency and Stability of Blue Perovskite Light‐Emitting Devices59Layered Double Perovskites75Alternative Lone‐Pair ns 2 ‐Cation‐Based Semiconductors beyond Lead Halide Perovskites for Optoelectronic Applications772D Hybrid Halide Perovskites: Structure, Properties, and Applications in Solar Cells136Temperature-induced orbital polarizations and tunable charge dynamics in layered double perovskite thin films9Theoretical Prediction of Mixed-Valence Layered Halide Perovskites Cs4M(IV)M(II)2X12 (M = Ge, Sn; X = Cl, Br)14Evaluation of performance of machine learning methods in mining structure–property data of halide perovskite materials21Photodetection and photocatalytic properties of Ag2BiI5 thin films formed by iodization of Ag-BiI3 layers9Synthesis of Layered Lead-Free Perovskite Nanocrystals with Precise Size and Shape Control and Their Photocatalytic Activity74Lead-free metal halide (halogenidometallate) semiconductors for optoelectronic applications22Screening for sustainable and lead-free perovskite halide absorbers – A database collecting insight from electronic-structure calculations7Super narrow bandgap (<1.2 eV) halide double perovskites: Recent advancements and future perspectives11Structurally and Electronically Anisotropic Nature of Bridgman-Grown Cs 3 Sb 2 Br 9 Perovskite Single Crystal toward Efficient Photodetector15Adjustment of the composition, structure, and properties of a lead-free layered double perovskite1Evolving landscape of perovskite nanomaterials: a comprehensive review of past, present, and future trends7Structural evolution, superconductivity, and high carrier mobility of anti-perovskite Ca 3 BiX (X = H, N, P): first-principles calculations0Boosting structural stability of lead-free Tin-based layered double perovskite nanocrystals with enhanced photoelectrochemical activity0

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  1. Material Design and Optoelectronic Properties of Three-Dimensional Quadruple Perovskite Halides

    The Journal of Physical Chemistry Letters · 2019-08-23

    Yang‐Peng Lin, Sanlue Hu, Bing Xia, Kaiqing Fan, Liao‐Kuo Gong, Jin-Tao Kong, Xiao‐Ying Huang, Zewen Xiao, Ke‐Zhao Du

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  2. Chemical Diversity in Lead-Free, Layered Double Perovskites: A Combined Experimental and Computational Approach

    Chemistry of Materials · 2019-12-11

    Brenda Cabral Vargas, Raúl Torres-Cadena, Diana T. Reyes-Castillo, Joelis Rodríguez-Hernández, Milan Gembický, Eduardo Menéndez‐Proupin, Diego Solís-Ibarra

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  3. 2D organic‐inorganic hybrid perovskite materials for nonlinear optics

    Nanophotonics · 2020-02-01

    Xiao Han, Yongshen Zheng, Siqian Chai, Songhua Chen, Jialiang Xu

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  4. Computational functionality‐driven design of semiconductors for optoelectronic applications

    InfoMat · 2020-02-27

    Zhun Liu, Guangren Na, Fuyu Tian, Liping Yu, Jingbo Li, Lijun Zhang

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  5. Cs4Cd1– x Mn x Bi2Cl12A Vacancy-Ordered Halide Perovskite Phosphor with High-Efficiency Orange-Red Emission

    Chemistry of Materials · 2020-03-25

    Noah P. Holzapfel, Jackson D. Majher, T. Amanda Strom, Curtis E. Moore, Patrick M. Woodward

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  6. p‐Type Transparent Quadruple Perovskite Halide Conductors: Fact or Fiction?

    Advanced Functional Materials · 2020-06-02

    Sanlue Hu, Bing Xia, Yang‐Peng Lin, Takayoshi Katase, Jun Fujioka, Toshio Kamiya, Hideo Hosono, Ke‐Zhao Du, Zewen Xiao

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  7. A‐Site Cation Engineering of Metal Halide Perovskites: Version 3.0 of Efficient Tin‐Based Lead‐Free Perovskite Solar Cells

    Advanced Functional Materials · 2020-06-29

    Weiyin Gao, Changshun Chen, Chenxin Ran, Hao Yao Zheng, He Dong, Yingdong Xia, Yonghua Chen, Wei Huang

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  8. High‐throughput computational materials screening and discovery of optoelectronic semiconductors

    Wiley Interdisciplinary Reviews Computational Molecular Science · 2020-06-29

    Shulin Luo, Tianshu Li, Xinjiang Wang, Muhammad Faizan, Lijun Zhang

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  9. High‐throughput computational design of halide perovskites and beyond for optoelectronics

    Wiley Interdisciplinary Reviews Computational Molecular Science · 2020-08-18

    Yuheng Li, Kesong Yang

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  10. Exotic Structural and Optoelectronic Properties of Layered Halide Double Perovskite Polymorphs

    Advanced Functional Materials · 2020-12-06

    Jian Xu, Jianbo Liu, Baixin Liu, Bing Qiang Huang

    Read original paper ↗ ·

  11. Strategies to Improve Luminescence Efficiency and Stability of Blue Perovskite Light‐Emitting Devices

    Small Science · 2021-03-23

    Xiao-Yan Qian, Yingyi Tang, Wei Liang Zhou, Yang Shen, Minglei Guo, Yanqing Li, Jianxin Tang

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  12. Layered Double Perovskites

    Annual Review of Materials Research · 2021-05-05

    Hayden A. Evans, Lingling Mao, Ram Seshadri, Anthony Kevin Cheetham

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  13. Alternative Lone‐Pair ns 2 ‐Cation‐Based Semiconductors beyond Lead Halide Perovskites for Optoelectronic Applications

    Advanced Materials · 2021-05-31

    Tianshu Li, Shulin Luo, Xinjiang Wang, Lijun Zhang

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  14. 2D Hybrid Halide Perovskites: Structure, Properties, and Applications in Solar Cells

    Small · 2021-09-30

    Guangbao Wu, Rui Liang, Zhipeng Zhang, Mingzheng Ge, Guichuan Xing, Guoxing Sun

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  15. Temperature-induced orbital polarizations and tunable charge dynamics in layered double perovskite thin films

    Materials Today Energy · 2021-12-17

    Arramel Arramel, Francesco Maddalena, Muhammad Haris Mahyuddin, Xinmao Yin, Chi Sin Tang, Mohammad Kemal Agusta, Muhammad Fauzi Sahdan, Caozheng Diao, Cuong Dang, Muhammad Danang Birowosuto, Andrew T. S. Wee, Andrivo Rusydi

    Read original paper ↗ ·

  16. Theoretical Prediction of Mixed-Valence Layered Halide Perovskites Cs4M(IV)M(II)2X12 (M = Ge, Sn; X = Cl, Br)

    The Journal of Physical Chemistry Letters · 2022-01-25

    Chunbao Feng, Qing Xiang Zhao, Changhe Wu, Xin Luo, Shichang Li, Dengfeng Li, Gang Tang, Gang Zhang

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  17. Evaluation of performance of machine learning methods in mining structure–property data of halide perovskite materials

    Chinese Physics B · 2022-03-14

    Ruoting Zhao, Bangyu Xing, Huimin Mu, Yuhao Fu, Lijun Zhang

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  18. Photodetection and photocatalytic properties of Ag2BiI5 thin films formed by iodization of Ag-BiI3 layers

    Surfaces and Interfaces · 2022-04-19

    Anjali Adappattu Ramachandran, Bindu Krishnan, David Avellaneda Avellaneda, María Isabel Mendivil Palma, J.A. Aguilar-Martínez, Sadasivan Shaji

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  19. Synthesis of Layered Lead-Free Perovskite Nanocrystals with Precise Size and Shape Control and Their Photocatalytic Activity

    Journal of the American Chemical Society · 2023-07-31

    Haoxin Mai, Xuying Li, Junlin Lu, Xiaoming Wen, Tu C. Le, Salvy P. Russo, Dehong Chen, Rachel A. Caruso

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  20. Lead-free metal halide (halogenidometallate) semiconductors for optoelectronic applications

    Applied Physics Reviews · 2023-09-01

    Biplab Ghosh, Darrell Jun Jie Tay, Maarten B. J. Roeffaers, Nripan Mathews

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  21. Screening for sustainable and lead-free perovskite halide absorbers – A database collecting insight from electronic-structure calculations

    Materials & Design · 2023-09-19

    Julian Gebhardt, Andrea Gassmann, Wei Wei, Anke Weidenkaff, Christian Elsässer

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  22. Super narrow bandgap (<1.2 eV) halide double perovskites: Recent advancements and future perspectives

    Chemical Engineering Journal · 2024-05-07

    Jeong-Yeon Lee, Padmini Pandey, Seojun Lee, Qing Shen, Dong‐Won Kang

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  23. Structurally and Electronically Anisotropic Nature of Bridgman-Grown Cs 3 Sb 2 Br 9 Perovskite Single Crystal toward Efficient Photodetector

    ACS Applied Materials & Interfaces · 2024-12-31

    Kunlun Jiang, Wenjian Yang, Zhaobing Zhang, Yongli Zhang, Jing Lan, Dehao Chen, Wenzhe Li, Jiandong Fan

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  24. Adjustment of the composition, structure, and properties of a lead-free layered double perovskite

    Journal of Solid State Chemistry · 2025-02-27

    Yuge Chang, Xiaoyan Gan, Jianhua Liao, Longtao Du, Liling Guo, Zhang Wen, Hanxing Liu

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  25. Evolving landscape of perovskite nanomaterials: a comprehensive review of past, present, and future trends

    Coordination Chemistry Reviews · 2025-08-01

    S. Jasmine Jecintha Kay, Arun Thirumurugan, Suyambrakasam Gobalakrishnan, Natarajan Chidhambaram

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  26. 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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  27. Boosting structural stability of lead-free Tin-based layered double perovskite nanocrystals with enhanced photoelectrochemical activity

    Communications Materials · 2026-10-07

    Sunardi Rahman, Apinya Ngoipala, Yukta, Qi Shi, Archit Dhingra, Tianyi Hu, Vipinraj Sugathan, Sara Blidberg, Klara Palmqvist, Tarek Al Said, Sri Kasi Matta, Qinqi Zhou, Jiatu Liu, Wei Wang, Kimberly A. Dick, Tönu Pullerits, Julia Wiktor, Maning Liu

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