期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 171, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2022.111037
关键词
Electronic properties; Optical properties; Thermoelectric properties; Effective mass; Density functional theory
The present study analyzed the compound Li2ZnCl4 and concluded that it is a potential candidate for optoelectronic and thermoelectric devices based on first-principles calculations.
Theoretical predictions of ground-state properties can be validated for any material based on first-principles calculations. In the present study, we analyzed the compound Li2ZnCl4 to assess its feasibility for application in optical, electrical, and thermoelectric devices. We performed geometry optimization for spinel (cubic) and olivine (orthorhombic) structures because this compound undergoes a phase transition between these two structures at a given temperature. The theoretical results suggested that this compound is stable in an ortho-rhombic structure. Calculations were performed to determine the electronic, optical, and transport properties of the cubic and orthorhombic structures. According to the calculated electronic properties, we conclude that Li2ZnCl4 is a wide bandgap insulator. The effective masses of the electrons and holes were also calculated. These optical and thermoelectric studies indicate that Li2ZnCl4 is a potential candidate for use in optoelectronic and thermoelectric devices.
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