An Examination of the Vibrational, Mechanical, Thermoelectric Features and Stability of Novel Half‐Heusler XVIn (X = Pd, Pt) by Density Functional Theory Computation

Abstract

Modern manufacturing is primarily focused on providing things that are accessible, environmentally conscious, and energy efficient. An effort has been made herein to investigate the compounds that meet these requirements. The full‐potential linearized augmented plane wave method, in Wien2k code, is used to examine the structural, vibrational, mechanical, and transport properties of XVIn (X = Pd, Pt) half‐Heusler compounds. The generalized gradient approximation is used for structural optimization. The computed lattice constants are consistent with earlier theoretical and experimental results. The XVIn (X = Pd, Pt) investigation reveals that the material is inherently ductile and mechanically stable. It is found that XVIn (X = Pd, Pt) has a direct bandgap and a semiconducting property. The modified Becke–Johnson exchange approximation yields bandgap magnitudes of 0.25 and 0.55 eV for PdVIn and PtVIn, respectively. The Boltzmann transport offered by the BoltzTrap software is used to explore thermoelectric characteristics. The values of figure of merit (ZT) obtained for XVIn (X = Pd, Pt) compounds are very close to unity in the chemical potential range from −0.15 to 0.15 eV, indicating that they can be used to make thermoelectric devices with the maximum possible efficiency.