Theoretical investigation of halide perovskites for solar cell and optoelectronic applications

doi:10.1088/1674-1056/abb3f6

中国物理B ›› 2020, Vol. 29 ›› Issue (10): 108401-.doi: 10.1088/1674-1056/abb3f6

Jingxiu Yang(杨竞秀)¹^,³, Peng Zhang(张鹏)²^,³, Jianping Wang(王建平)³, Su-Huai Wei(魏苏淮)³^,†()

收稿日期:2020-07-17 修回日期:2020-08-21 接受日期:2020-09-01 出版日期:2020-10-05 发布日期:2020-10-05
通讯作者: Su-Huai Wei(魏苏淮)

Theoretical investigation of halide perovskites for solar cell and optoelectronic applications

Jingxiu Yang(杨竞秀)^1,3, Peng Zhang(张鹏)^2,3, Jianping Wang(王建平)³, and Su-Huai Wei(魏苏淮)^3,†

¹ School of Materials Science and Engineering, Jilin Jianzhu University, Changchun 130118, China
² College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China
³ Beijing Computational Science Research Center, Beijing 100193, China

Received:2020-07-17 Revised:2020-08-21 Accepted:2020-09-01 Online:2020-10-05 Published:2020-10-05
Contact: ^†Corresponding author. E-mail: suhuaiwei@csrc.ac.cn
About author:
†Corresponding author. E-mail: suhuaiwei@csrc.ac.cn
* Project supported by the National Key Research and Development Program of China (Grant No. 2016YFB0700700), the National Natural Science Foundation of China (Grant Nos. 51672023, 11634003, and U1930402), and the Creative Talents Plan in CPSF, China (Grant No. BX2018033).

摘要/Abstract

Abstract:

The solar cell based on organic-inorganic hybrid halide perovskite is progressing amazingly fast in last decade owing to the robust experimental and theoretical investigations. First-principles calculation is one of the crucial ways to understand the nature of the materials and is practically helpful to the development and application of perovskite solar cells. Here, we briefly review the progress of theoretical studies we made in the last few years on the modification of electronic structures of perovskites by varying the composition, configuration, and structure, and the new understandings into the defect properties of halide perovskites for solar cell and optoelectronic applications. These understandings are foundations and new starting points for future investigations. We hope the experience and inspiration gained from these studies encourage more theoretical explorations for new functional perovskite-based materials.

Key words: solar cell, optoelectronic properties, defect, halide perovskite

中图分类号: (Photoelectric conversion)

84.60.Jt

71.20.-b (Electron density of states and band structure of crystalline solids) 61.72.J- (Point defects and defect clusters) 46.25.Cc (Theoretical studies)

Jingxiu Yang(杨竞秀), Peng Zhang(张鹏), Jianping Wang(王建平), Su-Huai Wei(魏苏淮). [J]. 中国物理B, 2020, 29(10): 108401-.

Jingxiu Yang(杨竞秀), Peng Zhang(张鹏), Jianping Wang(王建平), and Su-Huai Wei(魏苏淮)†. Theoretical investigation of halide perovskites for solar cell and optoelectronic applications[J]. Chin. Phys. B, 2020, 29(10): 108401-.

图/表 14

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Theoretical investigation of halide perovskites for solar cell and optoelectronic applications

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[3]	Limin Cang(苍利民), Zongyao Qian(钱宗耀), Jinpei Wang(王金培), Libao Chen(陈利豹), Zhigang Wan(万志刚), Ke Yang(杨柯), Hui Zhang(张辉), and Yonghua Chen(陈永华). Applications and functions of rare-earth ions in perovskite solar cells[J]. 中国物理B, 2022, 31(3): 38402-038402.
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