LDA plus U Calculation of Electronic and Thermoelectric Properties of Doped Tetrahedrite Cu12Sb4S13

Tetrahedrite-based thermoelectric materials have received much attention in recent years due to their good thermoelectric performance and earth-abundance. The parent compound Cu12Sb4S13 exhibits a high power factor and low lattice thermal conductivity. Further enhancement of the thermoelectric figure of merit ZT is expected in substituted compounds, primarily at the Cu site Cu12-xMxSb4S13. In this work we have studied the impact of substitution effects on thermoelectric properties using density-functional theory electronic structure calculations in combination with calculation of electrical transport properties by the BoltzTrap program.