Thermoelectric properties of half Heusler topological semi-metal LiAuTe

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 F (4) over bar 3m. While HSE calculations reveal the compound as a topological semi-metal with a band inversion at the Gamma-point, a high value of m(e)*/m(h)* as per its band structure calculations indicates its arising thermoelectric properties. From further investigations of thermoelectricity, the Seeback coefficient and power factor are -136 mu V/K and 2.1x10(11) W.m(-1).K-2.s(-1), 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. Copyright (C) 2021 EPLA