Thermoelectric properties of half Heusler topological semi-metal LiAuTe

¹ Department of Physics, Indian Institute of Technology Ropar - Rupnagar, Punjab-140001, India
² School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology Brisbane, QLD 4000, Australia
³ Manufacturing Flagship, CSIRO - Lindfield West, New South Wales 2070, Australia
⁴ School of Materials Science, Energy and Environment Area, JAIST - Nomi 923-1292, Japan

^(a) rakesh@iitrpr.ac.in

Received: 7 August 2020
Accepted: 17 November 2020

Abstract

In this article, we report theoretical investigations of topological and thermoelectric properties of the non-centrosymmetric compound LiAuTe which forms into a dynamically stable FCC structure of space group . While HSE calculations reveal the compound as a topological semi-metal with a band inversion at the Γ-point, a high value of as per its band structure calculations indicates its arising thermoelectric properties. From further investigations of thermoelectricity, the Seeback coefficient and power factor are and , respectively, which are comparable to those of well-known thermoelectric materials like HgTe, SnTe, etc. The theoretical investigations show that LiAuTe carries huge potentials for applications in spintronics as well as thermoelectricity, therefore needs to be synthesized and investigated experimentally.