FeAsS热电性质的第一性原理研究

First-Principles Study on the Thermoelectric Properties of FeAsS.

作者信息

Zhu Lin, Jiang Xia, Gao Guoying, Fu Huahua, Yao Kailun

机构信息

School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China.

出版信息

ACS Omega. 2018 Oct 19;3(10):13630-13635. doi: 10.1021/acsomega.8b02042. eCollection 2018 Oct 31.

DOI:10.1021/acsomega.8b02042

PMID:31458068

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6644735/

Abstract

The electronic structure and thermoelectric properties of FeAsS are studied by the first-principles and the Boltzmann transport theory. The results show that FeAsS is a semiconductor with an indirect band gap of 0.73 eV. The dimensionless figure of merit () has obvious anisotropy, value along the - and -directions is significantly larger than that along the -direction, and p-type doping has better thermoelectric performance than n-type doping. The largest value can reach 0.84, which is for p-type doping along the -direction. The lattice thermal conductivity is extremely low, which is smaller than 1 W m K. The results show that FeAsS is a promising candidate for thermoelectric applications.

摘要

采用第一性原理和玻尔兹曼输运理论研究了FeAsS的电子结构和热电性能。结果表明，FeAsS是一种间接带隙为0.73 eV的半导体。无量纲品质因数（）具有明显的各向异性，沿-和-方向的值明显大于沿-方向的值，且p型掺杂比n型掺杂具有更好的热电性能。最大的值可达0.84，这是沿-方向进行p型掺杂时的结果。其晶格热导率极低，小于1 W m K。结果表明，FeAsS是热电应用的一个有前途的候选材料。