High temperature thermoelectric performance of p-type TaRhSn half Heusler compound: A computational assessment

Half Heusler compounds are gaining greater attractions as high temperature thermoelectric materials owing of their giant thermal power and promising thermoelectric performance. In the light of current study, we present a larger library having an overview of structural and physical details including electronic, mechanical, phonon and thermoelectric properties of TaRhSn material within the framework of the density functional theory and semi classical Boltzmann transport approach. The band structure calculations reveal the fact that TaRhSn is an indirect band gap semiconductor with energy gap of 1.25 eV. An in-depth insight on the thermoelectric properties such as the Seebeck coefficient, electrical conductivity, total thermal conductivity and figure of merit has been strictly put along with variation in temperature. The compound has the figure of merit with the maximum numeric value of 0.55 at 1100 K. The value of lattice thermal conductivity is found to be 19.4 W/mK at room temperature and shows a significant reduction in its value towards higher temperatures. These theoretical calculations have the capabilities to stimulate experimental research towards designing and improving the thermoelectric performance of TaRhSn based half Heusler compounds, thus permitting this compound as an efficient thermoelectric material at high temperatures.