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RESEARCH PAPER · Wiley Interdisciplinary Reviews Computational Molecular Science · 2020

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

Yuheng Li, Kesong Yang

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High‐throughput computational design of halide perovskites and beyond for optoelectronicsOriginalMachine Learning Accelerated Insights of Perovskite Materials3Prediction of band gap for 2D hybrid organic–inorganic perovskites by using machine learning through molecular graphics descriptors24Discovery of Lead-Free Hybrid Organic/Inorganic Perovskites Using Metaheuristic-Driven DFT Calculations30Machine learning prediction of stability, topological properties and band gap of topological insulators in tetradymites2Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX 3 (X═F and Cl)50Probabilistic deep learning approach for targeted hybrid organic-inorganic perovskites8An Ensemble Learning Platform for the Large-Scale Exploration of New Double Perovskites43A DFT study of perovskite type halides KBeBr3, RbBeBr3, and CsBeBr3 in triclinic phase for advanced optoelectronic devices63Review of computational approaches to predict the thermodynamic stability of inorganic solids196Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments11High-throughput screening of perovskite inspired bismuth halide materials: toward lead-free photovoltaic cells and light-emitting diodes8Heusler alloys: Past, properties, new alloys, and prospects267Interface Engineering at Sc2C MXene and Germanium Iodine Perovskite Interface: First-Principles Insights9A first-principles study of electronic, optical and thermoelectric properties of TlXF3 (X: Zn, Sr) perovskite crystal structure15High-Throughput Screening on Halide Perovskite Derivatives and Rational Design of Cs 3 LuCl 629Accelerating the Discovery of Hybrid Perovskites with Targeted Band Gaps via Interpretable Machine Learning44Thermochromism in Bismuth Halide Perovskites with Cation and Anion Transmutation14Perspectives on Development of Optoelectronic Materials in Artificial Intelligence Age8Computational predictions of optoelectronic energy materials Cs2SiBr6 Cs2GeBr6 & Cs2SnBr6 for phenomenal photovoltaic applications; a first principles study29DFT/TD-DFT study of novel triphenylamine-based dyes with azo moieties and π-spacer variations for enhanced dye-sensitized solar cell performance16Machine learning-enabled optoelectronic material discovery: a comprehensive review31Exploring the optical and electrical properties of CsSnBr3 for optoelectronic technologies9Machine Learning‐Driven Perovskite Research from Experimental Exploration to Industrial Development6Rational design of triphenylamine-based sensitizers for DSSCs: a DFT comparison of pyridine and amine donor substituents0Machine Learning Discovery of Record‐Low Lattice Thermal Conductivity in Double Perovskites7Unveiling the auxiliary acceptor role of azo spacers in triphenylamine-based sensitizers: A computational insight into spectral broadening and charge transfer mechanisms0

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  1. Machine Learning Accelerated Insights of Perovskite Materials

    Springer series in materials science · 2021-01-01

    Shuaihua Lu, Yilei Wu, Ming‐Gang Ju, Jinlan Wang

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  2. Prediction of band gap for 2D hybrid organic–inorganic perovskites by using machine learning through molecular graphics descriptors

    New Journal of Chemistry · 2021-01-01

    Zhongyu Wan, Quan‐De Wang, Dongchang Liu, Jinhu Liang

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  3. Discovery of Lead-Free Hybrid Organic/Inorganic Perovskites Using Metaheuristic-Driven DFT Calculations

    Chemistry of Materials · 2021-01-12

    Byung Do Lee, Woon Bae Park, Jin-Woong Lee, Minseuk Kim, Myoungho Pyo, Kee‐Sun Sohn

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  4. Machine learning prediction of stability, topological properties and band gap of topological insulators in tetradymites

    Physics Letters A · 2021-06-09

    Zhongyu Wan, Quan‐De Wang, Dongchang Liu, Jinhu Liang

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  5. Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX 3 (X═F and Cl)

    International Journal of Energy Research · 2021-09-26

    Muhammad Arif, A.H. Reshak, Shams u Zaman, Mudasser Husain, Nasir Rahman, Syed Awais Ahmad, Muhammad Saqib, Sajid Ullah Khan, Muhammad Mahyiddin Ramli, Aurangzeb Khan

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  6. Probabilistic deep learning approach for targeted hybrid organic-inorganic perovskites

    Physical Review Materials · 2021-12-06

    Vu Ngoc Tuoc, Nga T. T. Nguyen, Vinit Sharma, Tran Doan Huan

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  7. An Ensemble Learning Platform for the Large-Scale Exploration of New Double Perovskites

    ACS Applied Materials & Interfaces · 2021-12-30

    Zhilong Wang, Yanqiang Han, Xirong Lin, Junfei Cai, Sicheng Wu, Jinjin Li

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  8. A DFT study of perovskite type halides KBeBr3, RbBeBr3, and CsBeBr3 in triclinic phase for advanced optoelectronic devices

    Solid State Communications · 2022-01-24

    Shafqat Hayat, R.M. Arif Khalil, Muhammad Iqbal Hussain, Anwar Manzoor Rana, Fayyaz Hussain

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  9. Review of computational approaches to predict the thermodynamic stability of inorganic solids

    Journal of Materials Science · 2022-02-01

    Christopher J. Bartel

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  10. Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments

    The Journal of Physical Chemistry A · 2022-06-22

    Shulin Luo, Bangyu Xing, Muhammad Faizan, Jiahao Xie, Kun Zhou, Ruoting Zhao, Tianshu Li, Xinjiang Wang, Yuhao Fu, Xin He, Jian Lv, Lijun Zhang

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  11. High-throughput screening of perovskite inspired bismuth halide materials: toward lead-free photovoltaic cells and light-emitting diodes

    Nanotechnology · 2022-08-11

    Jong‐Goo Park, Sang Woo Park, Ki‐Ha Hong

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  12. Heusler alloys: Past, properties, new alloys, and prospects

    Progress in Materials Science · 2022-09-21

    Sheron Stephany Tavares, Kesong Yang, Marc André Meyers

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  13. Interface Engineering at Sc2C MXene and Germanium Iodine Perovskite Interface: First-Principles Insights

    The Journal of Physical Chemistry Letters · 2022-12-15

    Liyuan Wu, Chao Dong, Changcheng Chen, Lina Zhao, Pengfei Lu, Kesong Yang

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  14. A first-principles study of electronic, optical and thermoelectric properties of TlXF3 (X: Zn, Sr) perovskite crystal structure

    Physica Scripta · 2023-03-23

    Sajid Ullah Khan, Abdelaziz Gassoumi, Altaf Ur Rahman, Farhat Ullah, Rashid Ahmad, Nasir Mehmood, Miami Abdul, Abdul Hakim Shah

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  15. High-Throughput Screening on Halide Perovskite Derivatives and Rational Design of Cs 3 LuCl 6

    ACS Energy Letters · 2023-08-02

    Hyeon Woo Kim, Joo Hyeong Han, Hyunseok Ko, Tuhin Samanta, Dong Geon Lee, Dong Won Jeon, Woongchan Kim, Yong‐Chae Chung, Won Bin Im, Sung Beom Cho

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  16. Accelerating the Discovery of Hybrid Perovskites with Targeted Band Gaps via Interpretable Machine Learning

    ACS Applied Materials & Interfaces · 2023-08-18

    Chao Yang, Xiaoyu Chong, Mingyu Hu, Wei Yu, Jingjin He, Yalan Zhang, Jing Feng, Yuanyuan Zhou, Lin‐Wang Wang

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  17. Thermochromism in Bismuth Halide Perovskites with Cation and Anion Transmutation

    Advanced Optical Materials · 2023-10-15

    Naveen Kumar Tailor, Joanna Kruszyńska, Daniel Prochowicz, Pankaj Yadav, Soumitra Satapathi

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  18. Perspectives on Development of Optoelectronic Materials in Artificial Intelligence Age

    Chemistry - An Asian Journal · 2024-02-07

    Ting Yuan, Xianzhi Song, Yuxin Shi, Shuyan Wei, Yuyi Han, Linjuan Yang, Yang Zhang, Xiaohong Li, Yunchao Li, Lin Shen, Louzhen Fan

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  19. Computational predictions of optoelectronic energy materials Cs2SiBr6 Cs2GeBr6 & Cs2SnBr6 for phenomenal photovoltaic applications; a first principles study

    Computational and Theoretical Chemistry · 2024-03-02

    Malik Shafqat Hayat, R.M. Arif Khalil

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  20. DFT/TD-DFT study of novel triphenylamine-based dyes with azo moieties and π-spacer variations for enhanced dye-sensitized solar cell performance

    Chemical Physics Impact · 2024-09-03

    Jubaer Ahmod Shakil, Shassatha Paul Saikat, Niloy Bhattacharjee, Md. Rithoan Hossain, Mahafuz Hossen, Jahidul Islam, Mayeen Uddin Khandaker, Jamal Uddin, Faisal Islam Chowdhury

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  21. Machine learning-enabled optoelectronic material discovery: a comprehensive review

    Journal of Materials Informatics · 2025-05-28

    Yu Shu, Naihua Miao, R. J. Li, Yucheng Lin, Siyu Han, Jian Xin Zhou, Zhimei Sun

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  22. Exploring the optical and electrical properties of CsSnBr3 for optoelectronic technologies

    Scientific Reports · 2025-07-23

    Dhaifallah R. Almalawi, Mohamed Bouzidi, Idris H. Smaili, N. I. Aljuraide, Ali Alzahrani, A. Saftah, Mohamed Ben Bechir

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  23. Machine Learning‐Driven Perovskite Research from Experimental Exploration to Industrial Development

    Solar RRL · 2025-08-21

    Zhuo Feng, Xu Zhu, Meng Hao, Antai Yang, Jixin Tang, Chengquan Zhong, Kailong Hu, Jiakai Liu, Jingzi Zhang, Xi Lin

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  24. Rational design of triphenylamine-based sensitizers for DSSCs: a DFT comparison of pyridine and amine donor substituents

    Journal of Molecular Modeling · 2025-09-25

    Damián Delgado-Montiel, Norma Flores‐Holguín, Jesús Baldenebro-López, Rody Soto-Rojo, Manuel Luque-Román, Tomás Delgado-Montiel, Daniel Glossman‐Mitnik

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  25. Machine Learning Discovery of Record‐Low Lattice Thermal Conductivity in Double Perovskites

    Advanced Science · 2026-02-17

    Md Zaibul Anam, Alejandro David Rodriguez, Riccardo Rurali, Ming Hu

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  26. Unveiling the auxiliary acceptor role of azo spacers in triphenylamine-based sensitizers: A computational insight into spectral broadening and charge transfer mechanisms

    Journal of Molecular Graphics and Modelling · 2026-05-19

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