Probing of mechanical, optical and thermoelectric characteristics of double perovskites Cs2GeCl/Br6 by DFT method

被引：140

作者：

Mahmood, Q. ^{[1
,2
]}

Ghrib, T. ^{[1
,2
]}

Rached, A. ^{[1
,2
]}

Laref, A. ^{[3
]}

Kamran, M. A. ^{[4
]}

机构：

[1] Imam Abdulrahman Bin Faisal Univ, Basic & Appl Sci Res Ctr, POB 1982, Dammam 31441, Saudi Arabia

[2] Imam Abdulrahman Bin Faisal Univ, Coll Sci, Dept Phys, POB 1982, Dammam, Saudi Arabia

[3] King Saud Univ, Coll Sci, Dept Phys & Astron, Riyadh 11451, Saudi Arabia

[4] Majmaah Univ, Coll Sci, Dept Phys, Al Majmaah 11952, Saudi Arabia

来源：

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2020年 / 112卷

关键词：

Density functional theory; Optoelectronic devices; Visible region of spectrum; Thermal to electrical conductivity ratio; Figure of merit; LEAD-FREE; GERMANIUM PEROVSKITES; 1ST-PRINCIPLES; BR; CL; PHOTOVOLTAICS; TRANSPORT; PRESSURE; CS2SNI6;

D O I：

10.1016/j.mssp.2020.105009

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 double perovskites halides are potential materials for renewable energy to meets the demands of the global energy shortage. The structural and thermodynamic stabilities of studied materials are ensured by the Goldsmith tolerance factor (0.86 and 0.91) and negative formation energy. The Poisson and Pugh's ratios show the ductile behaviour of studied compounds. The electronic band gaps 3.42 eV/2.15 eV for Cs2GeCl/Br-6 and maximum absorption of light in ultraviolet and visible regions increased their potential for solar cells and other optoelectronic applications. The thermoelectric characteristics are analyzed by thermal to electrical conductivity ratio and figure of merit criteria. The studied materials have figure of merit 0.80 and 0.82 for Cs2GeCl6 and Cs2GeBr6 at room temperature.

引用

页数：7

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