第一性原理在钙钛矿中的应用研究进展

doi:10.11896/cldb.20080229

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Abstract In recent years, perovskite materials have become a new star in the solar cells field, due to its excellent photoelectric conversion efficiency, high absorption capacity, high quantum efficiency, high carrier mobility and adjustable emission wavelength. They are very suitable as a laser gain medium for light-emitting diodes, photodetector, fuel cells, etc. Recently, many achievements have been made in the research of the first-principles applied to perovskite. However, perovskite materials also have drawbacks. For example, most of the perovskites contain harmful metals such as lead, arsenic, gallium, tellurium, cadmium and others. Although it has been tried to replace lead with tin, but the efficiency is only 6%. It is a major problem that how to build perovskites from harmless elements and improve their efficiency. Therefore, researchers have improved various types of perovskites by doping, vacancy processing methods and so on to increase the efficiency and improve quality. It has been found that perovskite solar cells without hole-transporting materials have a simpler structure, more simplified preparation process, higher cost-efficiency, and are an important research direction for new perovskite solar cells.In this paper, the application of first-principles in the research of various types of perovskite materials in recent years is reviewed, mainly including the computational studies on the structures and properties of perovskites. The cutting-edge research methods and research results are analyzed and summarized, and the doping treatment of different types of doped perovskite by various researchers is introduced in detail, which can improve their properties. The improvement process is analyzed, and the new achievements are discussed. The characteristics of the study are summarized to provide various ideas for the research and analysis of perovskite in the future.

Key words： perovskite first-principles solar cell photoelectric property

Published: 25 April 2022 Online: 2022-04-27

CLC number:

O469

Fund:Science and Technology Innovation Project of Colleges and Universities of Shanxi Province (2019L0659), Doctoral Research Fund of Taiyuan University of Science and Technology (20182036), and Funding for Outstanding Doctoral Research in Jin (20192010).

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	ZENG Yijin
	ZONG Shuotong

Cite this article:

ZENG Yijin,ZONG Shuotong. Research Progress in the Application of First-principles in Perovskite[J]. Materials Reports, 2022, 36(8): 20080229-6.

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http://www.mater-rep.com/EN/10.11896/cldb.20080229 OR http://www.mater-rep.com/EN/Y2022/V36/I8/20080229

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