Theoretical investigation of halide perovskites for solar cell and optoelectronic applications?

• 作者: Jianping Wang Jingxiu Yang Peng Zhang Su-Huai Wei
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2020,（10）
• 所属期刊栏目: REVIEW
• 页码范围: 97-111
• 页数: 15页
• 语种: 英文
• DOI: 10.1088/1674-1056/abb3f6

摘要

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 prop-erties 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.