AZrX<sub>3</sub>(A=Ba, Ca;X=S, Se,Te)钙钛矿结构及光电特性的第一性原理研究

doi:10.11896/cldb.21070076

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Abstract Considering spin-orbit coupling (SOC) effect, using Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional to correct the band gap, the structure, electronic and optical properties of AZrX₃ (A=Ba, Ca;X=S, Se, Te) lead-free perovskites were systematically studied by the first-principles calculation method of density functional theory. The results show that AZrX₃ perovskites are direct bandgap semiconductor materials. The tolerance factors of AZrX₃ are between 0.85 and 0.95, the formation energies are between -1.09 eV/atom to -1.83 eV/atom, and the decomposition energies are between -0.09 eV and 0.06 eV, which indicates that AZrX₃ have stable structures. Among them, BaZrS₃ is a promi-sing solar cell material, because of its small hole effective mass (0.21 m₀), high carrier mobility, wide visible light absorption range, and high light absorption coefficient (~4×10⁵ cm^-1), as well as the spectroscopic limited maximum efficiency (SLME) 32.36%, which is higher than that of CH₃NH₃PbI₃(~30%). The calculation of photoelectric properties of AZrSe₃ and AZrTe₃ shows that they are also potential optoelectronic materials. The study of AZrX₃ perovskites provide a new way to search for high-efficiency lead-free optoelectronic materials.

Key words： AZrX₃ perovskites electronic structure optical properties first-principles calculations

Published: Online: 2023-02-08

CLC number:

O471.5

Fund:National Natural Science Foundation of China (11474012) and Natural Science Foundation of Inner Mongolia Autonomous Region, China (2020MS01009).

Corresponding Authors: zhangm@imnu.edu.cn

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	CAI Wenwen
	HE Yong
	ZHANG Min
	SHI Junjie

Cite this article:

CAI Wenwen,HE Yong,ZHANG Min, et al. First-principles Investigation on the Structure and Photoelectric Properties of AZrX₃ (A=Ba, Ca;X=S, Se, Te) Perovskites[J]. Materials Reports, 2023, 37(2): 21070076-6.

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http://www.mater-rep.com/EN/10.11896/cldb.21070076 OR http://www.mater-rep.com/EN/Y2023/V37/I2/21070076

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