Tailoring the physical characteristics of ScTaPd2Sn2 and ScTaPt2Sn2 double half-Heusler compound for thermoelectric applications

Abstract

Due to its potential uses in thermoelectrics, spintronics, and other sectors, double half-Heusler compounds have recently attracted much attention. This study presents the first-ever report on the structural, electronic, optical, elastic, and thermoelectric characteristics of the double half Heusler (DHH) compounds ScTaPd2Sn2 and ScTaPt2Sn2, employing density functional theory (DFT). Using the EV-GGA approximation, the estimated band structures exhibit a semiconductor behavior with an indirect bandgap of 0.549 eV and 0.851 eV, respectively. In addition, we examined optical characteristics. Our material structural stability and stiffness were confirmed using elastic characteristics. Boltzmann’s semiclassical theory attempts to explain a simulation concept in the BoltzTrap software. According to the thermoelectric investigation, these DHH are a p-type material, a candidate for thermoelectric application, specifically when doped.