First principles study on structural, mechanical, and thermoelectric properties of half-Heusler alloy (KLiTe)

In this study, the structural, optoelectronics, elastic, and transport properties of KLiTe were estimated from first principles computations using the FP-LAPW technique and semi-classical Boltzmann transport theory The exchange–correlation is addressed employing the generalized gradient approximation with Perdew-Burke-Ernzerhof scheme (GGA-PBE). In order to distinguish between the brittle and ductile properties, the Poisson and Pugh's ratio was calculated. The semiconductor KLiTe is demonstrated to have a direct band gap. The compound under investigation exhibits significant Seebeck coefficient and power factor values. The high-power factor of 8.3 × 1011 W/K2ms. that KLiTe exhibits at 1200 K makes it a potentially viable material for thermoelectric applications. Due to their high figure of merit values, the results obtained indicate that KLiTe could be a strong contender for thermoelectric generator applications at low and moderate temperature.