The electronic structures of half-Heusler compounds TiNiSn and TiCoSb are investigated by using the full-potential linearized augmented plane-wave method. When the spin-orbital coupling is included in the calculations, there is only a slight change in the energy band structures. The transport coefficients (Seebeck coefficient, electrical conductivity, and power factor) are then calculated within the Boltzmann theory, and further evaluated as a function of chemical potential assuming a rigid band picture. Our calculations offer a valuable insight on how to improve the thermoelectric performance of these two compounds.

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.