Electronic structure and transport coefficients of binary skutterudite antimonide

Using first-principles calculations, we investigate the electronic structure of CoSb3 compound by considering the spin-orbit interaction. Within the framework of Boltzmann theory, the transport coefficient (power factor) is evaluated as a function of chemical potential assuming a rigid-band picture and constant relaxation time. It is found that appropriate n-type doping in the compound may be better than p-type doping to enhance the power factor. Our theoretical calculations give a plausible guide on how to optimize the thermoelectric performance of this compound, and the upper limit of its ZT value is estimated.