Dependence of strain on the thermoelectric properties of Uranium Carbide

Abstract The present study investigates the structural, electronic and thermoelectric properties of Uranium Monocarbide using Density Functional Theory based on first principles calculation. The electronic structure of UC was calculated using the Quantum Espresso code and the Thermoelectric properties were evaluated using the BoltzTrap code based on the semiclassical Boltzmann transport theory. The dependence of strain on the thermoelectric properties such as electrical and thermal conductivity, Seebeck coefficient and thermoelectric figure of merit (ZT) is calculated. At room temperature, the Thermoelectric figure of merit (ZT) decreases under compressive strain whereas it increases over tensile strain.