A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study

Abstract

The thermoelectric properties of novel ternary half Heusler compound HfRhSb has been studied by using the density functional theory (DFT) in combination with Boltzmann transport theory. The calculated results reveal that HfRhSb is a semiconductor material with indirect band gap of 1.21 eV. The Seebeck coefficient, electrical conductivity, total thermal conductivity and figure of merit with temperature are calculated. The figure of merit shows increasing trend in temperature range 100–1200 K and attained maximum value 0.42. The thermoelectric properties of this material studied first time in this report.