Emergence of thermoelectricity in Half Heusler topological semimetals with strain

The band structure and thermoelectric properties of Half Heusler topological materials XPtBi (X = Sc,Y, Lu) have been investigated using density functional theory and semi-classical Boltzmann equations. At 5% strain, the band gap opens in all the materials but maximum band opens in LuPtBi and acts as thermoelectric materials. We have calculated the Seebeck coefficient, electrical conductivity, electronic thermal conductivity and lattice thermal conductivity of these materials. Thermoelectric properties at high temperature and lattice thermal conductivity of these materials are studied first time in this work. The thermoelectric performance of LuPtBi is high because of low lattice thermal conductivity as compared to ScPtBi and YPtBi. - Highlights: • LuPtBi is good thermoelectric material as compared to ScPtBi and YPtBi. • These materials open band gap at 5% strain. • Thermoelectric properties and lattice thermal conductivity of these materials are studied first time in this report. • These materials serve as thermoelectric materials at 5% strain.