First-Principles Study on the Thermoelectric Properties of FeAsS

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

doi:10.1021/acsomega.8b02042

First-Principles Study on the Thermoelectric Properties of FeAsS

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

Authors

Lin Zhu¹, Xia Jiang¹, Guoying Gao¹, Huahua Fu¹, Kailun Yao¹

Affiliation

¹ School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China.

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 (ZT) has obvious anisotropy, ZT value along the x- and y-directions is significantly larger than that along the z-direction, and p-type doping has better thermoelectric performance than n-type doping. The largest ZT value can reach 0.84, which is for p-type doping along the x-direction. The lattice thermal conductivity is extremely low, which is smaller than 1 W m^-1 K^-1. The results show that FeAsS is a promising candidate for thermoelectric applications.