Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds

Abstract

Structural, elastic, electronic, and thermoelectric properties of KLaX (X = C, Si, Ge and Sn) half Heusler compounds have been studied using the full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). It is shown that the KLaX half Heusler compounds are energetically and mechanically stable. The calculated band structure estimates with modified Becke-Johnson (mBJ) potential, indicates a semiconducting nature with direct band gaps of 0.76 eV, 0.79 eV, and 0.81 eV for KLaC, KLaSn, and KLaX (X = Si and Ge) respectively. The valence band of KLaX is more influenced by spin-orbit coupling than in the conduction band. The Seebeck coefficient (S), electronic conductivity (σ), electronic thermal conductivity (κe), figure of merit (ZT) and the power factor (PF) have been investigated using the semi-classical Boltzmann transport theory with rigid band theory. The KLaX half Heusler compounds exhibit high thermopower values and p-type charge carriers for their thermoelectric performance than electron doping. Including the spin-orbit coupling in our calculations increases the flatness of the valence band from X = Si to Sn. The high values of ZT and PF of KLaX half-Heusler compounds make it promising materials for thermoelectric applications.