期刊
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
卷 19, 期 -, 页码 1690-1698出版社
ELSEVIER
DOI: 10.1016/j.jmrt.2022.05.115
关键词
First-principle study; Hg based chalcopyrite; Opto-electronic applications; Figure of merit (ZT); Thermoelectric applications
资金
- Deputy ship for Research & Innovation, Ministry of Education in Saudi Arabia [IFP-KKU-2020/12]
This article investigates the structure, optoelectronic characteristics, and transport properties of Hg-based chalcopyrites HgAl2X4 (X = S, Se) using density functional theory (DFT). The results show reasonable lattice constants, significant optical absorption, and potential applications in hetero-junction solar cells.
This article investigated the structure, optoelectronic characteristics, and transport properties of the Hg-based chalcopyrite HgAl2X4 (X = S, Se) using DFT. To calculate the optimized lattice constant, we applied Perdew-Burke-Ernzerhof s generalized- gradient-approximation (PBEsol-GGA) and found calculated lattice constant of both chalcopyrites is reasonable compared to experimental values. In addition, modified Becke and Johnson (mBJ) potential were used to investigate the optoelectronic properties. Studied HgAl2S4 and HgAl2S4 chalcopyrite compounds have a direct bandgap of 3.20 eV and an indirect bandgap of 2.60 eV, respectively. Projectile and total density of states were computed to check the maximum contribution of chalcopyrite HgAl2X4 (X = S, Se). HgAl2S4 and HgAl2S4 chalcopyrite have a substantial optical absorption near 3.5 eV and 3.9 eV making them interesting for hetero-junction solar cell. Furthermore, based on measured results of large thermal properties, we discovered that the structures are thermally and mechanically robust in a cubic structure. Finally, the BoltzTrap code is used to study the figure of merit (ZT), power factor, Seebeck coefficient, and electrical and thermal conductivity of transport characteristics. (C) 2022 The Authors. Published by Elsevier B.V.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据