A computational insight into Rb2ASbX6 (A=Tl, Cu & X=I, Cl) double perovskites for energy storage and optoelectronic applications

被引：41

作者：

Qaid, Saif M. H. ^{[1
]}

Jamil, Muhammad ^{[2
]}

Munir, Junaid ^{[2
]}

Ghaithan, Hamid M. ^{[1
]}

Ahmed, Abdullah Ahmed Ali ^{[3
]}

ul Ain, Qurat ^{[4
]}

机构：

[1] King Saud Univ, Coll Sci, Dept Phys & Astron, POB 2455, Riyadh 11451, Saudi Arabia

[2] Riphah Int Univ, Dept Phys, Lahore, Pakistan

[3] Univ Hamburg, Ctr Hybrid Nanostruct CHyN & Fachbereich Phys, D-20146 Hamburg, Germany

[4] Univ Management & Technol, Dept Phys, Lahore, Pakistan

来源：

PHYSICA SCRIPTA | 2023年 / 98卷 / 10期

关键词：

density functional theory; mechanical properties; electronic response; optical properties; transport properties; HALIDE DOUBLE PEROVSKITES; DENSITY-FUNCTIONAL THEORY; THERMOELECTRIC PROPERTIES; TRANSPORT-PROPERTIES; ELECTRONIC-STRUCTURE; BR; ATTRIBUTES; DFT;

D O I：

10.1088/1402-4896/acf3a9

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Double perovskites are considered to be outstanding materials for encountering the energy crises faced by the world community. This article comprehensively addresses the electronic structure, mechanical, optical and transport attributes of Rb(2)ASbX(6) (A=Tl, Cu & X=I, Cl) double perovskites by using the DFT approach. The structural and thermodynamic stability is confirmed with negative formation energy and tolerance factor. An indirect bandgap of 1.06 eV for Rb2CuSbCl6 and a direct bandgap of 1.12 eV for Rb2TlSbI6 have been found. Mechanical properties are analyzed through elastic parameters. The absorption is found in visible as well as in ultraviolet regions with the minimum energy loss suggesting their possible use in optoelectronic applications. The thermoelectric ability is judged through the computation of transport parameters. The ZT values of 0.79 for Rb2CuSbCl6 and 0.75 for Rb2TlSbI6 endorsed their potential for renewable devices.

引用

页数：12

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