${\hbox {LDA}}+{\hbox {U}}$ Calculation of Electronic and Thermoelectric Properties of Doped Tetrahedrite ${\hbox {Cu}}_{12}{\hbox {Sb}}_{4}{\hbox {S}}_{13}$

Abstract

Tetrahedrite-based thermoelectric materials have received much attention in recent years due to their good thermoelectric performance and earth-abundance. The parent compound ${\hbox {Cu}}_{12}{\hbox {Sb}}_{4}{\hbox {S}}_{13}$ 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 ${\hbox {Cu}}_{12-x}{\hbox {M}}_{x}{\hbox {Sb}}_{4}{\hbox {S}}_{13}$. 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.