Abstract
The structural, electronic and thermoelectric transport properties of topological Insulator (TI) LiAuS compound have been studied using first-principle calculation. In this work, we have employed full potential linearized augmented plane wave (FPLAPW) method as implemented in WIEN2k code and semi classical Boltzmann transport equations with constant relaxation time approximation. Our calculated results revealed that LiAuS is elastically and thermodynamically stable and ductile material. The negative value of band inversion strength gives indication about topologically nontrivial feature. The calculated values of Seebeck coefficient and power factor are 163.67 µV/K & 1.20×1012W/msK2, respectively. The value of figure of merit (ZT) at 1000K is 1.1 which makes LiAuS a potential candidate for thermoelectric application at high temperature.
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