Strain effect on topological and thermoelectric properties of half Heusler compounds XPtS (X= Sr, Ba). (29th June 2021)

• Record Type: Journal Article
• Authors: Yadav, Anita; Kumar, Shailesh; Muruganathan, Manoharan; Kumar, Rakesh
• Is Part Of: Journal of physics. Volume 33:Number 34(2021)
• Publication Date: 2021-06-29
• Subjects: topological -- half Heusler compounds -- thermoelectric -- first principles calculations; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac06ee
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: In this article, we report theoretical investigations of topological and thermoelectric (TE) properties of non-centrosymmetric half Heusler compounds X PtS ( 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 X PtS with and without strain provide a theoretical platform for experiments and its possible applications in spintronics and thermoelectricity.