Abstract:
In this article, we report theoretical investigations of topological and thermoelectric (TE)
properties of non-centrosymmetric half Heusler compounds XPtS (X = Sr, Ba) using first
principles calculations. In addition, we also investigated the effect of static strain (up to 10%)
on its topological and TE properties. Our detailed investigations show that the XPtS
compounds are topological insulators (TIs) and continue as TIs up to a strain of 10%.
However, the band gap becomes a maximum of 0.213 eV under a strain of 3% for SrPtS and
0.164 eV at a strain of 5% for BaPtS. TE investigations show that the figure of merit (a
measure of TE performance) ZT becomes maximum (0.222) at room temperature for BaPtS
under a strain of 1%. The detailed theoretical investigations of XPtS with and without strain
provide a theoretical platform for experiments and its possible applications in spintronics and
thermoelectricity.
