AZrX3(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

材料导报

2023, Vol. 37

Issue (2): 21070076-6 https://doi.org/10.11896/cldb.21070076

无机非金属及其复合材料

AZrX₃(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

才文文¹, 贺勇², 张敏^1,*, 史俊杰²

1 内蒙古师范大学物理与电子信息学院,呼和浩特 010022
2 北京大学物理学院,北京 100871

First-principles Investigation on the Structure and Photoelectric Properties of AZrX₃ (A=Ba, Ca;X=S, Se, Te) Perovskites

CAI Wenwen¹, HE Yong², ZHANG Min^1,*, SHI Junjie²

1 School of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot 010022, China
2 School of Physics,Peking University, Beijing 100871, China

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摘要基于密度泛函理论的第一性原理计算方法,考虑自旋轨道耦合(SOC)效应,采用Heyd-Scuseria-Ernzerhof (HSE06)杂化泛函对带隙进行修正,系统研究了AZrX₃(A=Ba, Ca;X=S, Se, Te)无铅钙钛矿的晶体结构、电子结构和光学性质。结果表明,AZrX₃钙钛矿为直接带隙半导体材料,且材料的容忍因子介于0.85~0.95之间、形成能位于-1.09~-1.83 eV/atom之间、分解能介于-0.09~0.06 eV/atom之间,表明AZrX₃钙钛矿具有稳定的结构。其中,BaZrS₃具有空穴有效质量小(0.21 m₀)、载流子迁移率高、可见光吸收范围宽、光吸收系数高(~4×10⁵ cm^-1)等特点,且光谱极限最大效率(SLME)可达32.36%,高于CH₃NH₃PbI₃(~30%),是很有前途的太阳电池材料。AZrSe₃和AZrTe₃的光电性质计算显示它们也是潜在的光电材料。AZrX₃钙钛矿的研究可为寻找高效无铅的光电材料提供一个新的途径。

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关键词: AZrX₃钙钛矿电子结构光学性质第一性原理计算

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

发布日期: 2023-02-08

ZTFLH:

O471.5

基金资助: 国家自然科学基金(11474012);内蒙古自治区自然科学基金(2020MS01009)

通讯作者: *张敏, 2010年毕业于内蒙古大学,获理学博士学位,现为内蒙古师范大学物理与电子信息学院教授,博士研究生导师。主要从事新能源材料物理特性的理论研究,重点涉及低维半导体材料在新能源领域(如:太阳能电池、光催化剂等)的结构设计与物理性能的调控计算与分析。在Nanoscale、J. Phys. Chem. C、J. Phys. D等国内外著名学术期刊上发表论文40余篇。

作者简介: 才文文,2018年6月毕业于忻州师范学院,获得理学学士学位。现为内蒙古师范大学物理与电子信息学院硕士研究生,目前主要的研究领域是钙钛矿及反钙矿材料光电性能的第一性原理计算。

引用本文:

才文文, 贺勇, 张敏, 史俊杰. AZrX₃(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[J]. 材料导报, 2023, 37(2): 21070076-6.
CAI Wenwen, HE Yong, ZHANG Min, SHI Junjie. First-principles Investigation on the Structure and Photoelectric Properties of AZrX₃ (A=Ba, Ca;X=S, Se, Te) Perovskites. Materials Reports, 2023, 37(2): 21070076-6.

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http://www.mater-rep.com/CN/10.11896/cldb.21070076 或 http://www.mater-rep.com/CN/Y2023/V37/I2/21070076

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