A Potential Half-Heusler Thermoelectric Material ScAuSn: A First Principle Study

Density Functional Theory along with semi classical Boltzmann transport theory have been applied to study the electronic and thermoelectric property of the Hensler alloy ScAuSn. It has been found that ScAuSn is an indirect band gap semiconductor with a gap of 0.344 eV. The thermoelectric properties such as electrical conductivity (sigma), Seebeck coefficient (5), electronic thennal conductivity (kappa) etc. are reported as a tbnction of chemical potential in the region +/- 2.0 eV, with respect to constant temperature. The calculated ZT value is almost equal to 1, thus making ScAuSn a potential thermoelectric candidate.