Tuning of the bandgap of Rb2ScAgX6 (X = Cl, Br, I) double perovskites through halide ion replacement for solar cell applications

被引：40

作者：

Asghar, Mazia ^{[1
]}

Zanib, Maiza ^{[1
]}

Khan, M. Aslam ^{[2
]}

Niaz, Shanawer ^{[3
]}

Noor, N. A. ^{[1
]}

Dahshan, A. ^{[4
]}

机构：

[1] RIPHAH Int Univ, Dept Phys, Campus Lahore, Lahore, Pakistan

[2] Khwaja Fareed Univ Engn & Informat Technol, Dept Phys, Rahim Yar Khan 64200, Pakistan

[3] Univ Sargodha, Dept Phys, Subcampus Bhakkar, Sargodha 30000, Pakistan

[4] King Khalid Univ, Fac Sci, Dept Phys, POB 9004, Abha, Saudi Arabia

来源：

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2022年 / 148卷

关键词：

Halide double perovskites; DFT investigations; Indirect bandgap; Optical response; Thermo-electric response; LEAD-FREE; OPTICAL-PROPERTIES; 1ST-PRINCIPLES;

D O I：

10.1016/j.mssp.2022.106819

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：

Double perovskite halides are a potential candidate for the applications of the solar cell, photovoltaic and thermoelectric, due to their non-toxicity and environmental stability. The density functional theory (DFT) calculation investigates the details physical properties of halides Rb2ScAgX6(X = Cl, Br, I) that can be useful for applications like thermoelectric and solar cells. The structural and thermodynamics stability is endorsed by the formation energy, tolerance factor, and Born stability criteria. The calculated indirect band gaps of 1.95 eV, 1.85, and 1.60 eV for Rb2ScAgCl6, Rb2ScAgBr6, and Rb2ScAgI6 respectively, ensure the light absorption in the region of visible range. Therefore, all studied halides are widely used in optoelectronic devices like solar cells. In addition, thermoelectric properties are examined through thermal conductivity, electrical conductivity, and the Seebeck coefficient. ZT values of 0.74, 0.71, and 0.72 for Rb2ScAgI6, Rb2ScAgBr6, and Rb2ScAgCl6 double perovskites are recorded, which spotlight their significance for the applications of thermoelectric.

引用

页数：8

共 53 条

[1] Insight into pressure tunable structural, electronic and optical properties of via DFT calculations [J].