Band structure, thermoelectric features and electronic fitness function of p-type semiconductor half-Heusler RhCrGe compound

Abstract

This work conducted an investigation of structural, electronic and thermoelectric reactions of the ternary half-Heusler RhCrGe compound utilising Perdew-Burke-Ernzerhof for solids within Generalised Gradient Approximation (PBEsol-GGA) rooted in Density Functional Theory (DFT) as implemented in Quantum Espresso software bundle. The material demonstrated a semiconductor type only with an indirect energy gap of 0.7eV. Electronic transport features were calculated using BoltzTrap code and TransM code. This study revealed p-type material with the thermoelectric properties suggesting better values of figure of merit, power factor, Seebeck coefficient and electronic fitness function as temperature increased from 300K to 800 K.