Study on the structural, electronic and optical properties of double-perovskite halides Cs2AgSbX6 (X=I, Br, Cl) based on first-principles

被引：25
|
作者：
Hu, De-Yuan [1 ]
Zhao, Xian-Hao [1 ]
Tang, Tian-Yu [1 ]
Lu, Li-Min [1 ]
Li, Li [1 ]
Gao, Li-Ke [2 ]
Tang, Yan-Lin [1 ]
机构：
[1] Guizhou Univ, Sch Phys, Guiyang 550025, Peoples R China
[2] Guizhou Univ, Sch Big Data & Informat Engn, Guiyang 550025, Peoples R China
来源：
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2022年 / 152卷
基金：
中国国家自然科学基金;
关键词：
Mechanical properties; Optical properties; First-principles calculation; Cs2AgSbX6; THERMOELECTRIC PROPERTIES; LOW-COST; HETEROJUNCTION; PRESSURE; BI; SB;
D O I：
10.1016/j.mssp.2022.107077
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
The structural, electronic and optical properties of Cs2AgSbX6 (X = I, Br, Cl) were investigated based on first-principles calculation in this paper. The stability of these materials can be determined by the binding energy, formation energy and two tolerance factors. The results indicate that three materials are indirect band gap, with ideal band gap range of materials for photoelectric applications. The bandgap values of Cs2AgSbI6, Cs2AgSbBr6 and Cs2AgSbCl6 are 0.84 eV, 1.47 eV and 1.87 eV, respectively. Compared with other perovskites, the effective masses of holes of Cs2AgSbX6 are smaller, which is beneficial to the carrier transport and the performance improvement of optoelectronic devices. Moreover, the exploration of optical characteristics reveal the potential utilization of Cs2AgSbX6 in photovoltaic devices. Based on these calculated results, the double-perovskite Cs2AgSbX6 is a potential candidate for photovoltaic applications.
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页数：7
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