Theoretical investigations of thermoelectric phenomena in binary semiconducting skutterudites

In this study, we explored the thermoelectric properties of the host thermoelectric materials (TM), namely, binary skutterudites, using a combination of simulations based on density functional theory and post-DFT Boltzmann's semiclassical theory. The calculations were performed close to the Fermi surface for the Seebeck coefficient and other thermoelectric parameters. Our results demonstrated that CoSb₃ exhibited the highest Seebeck value at room temperature among all the compounds (CoP₃, CoAs₃, CoSb₃, IrP₃, IrAs₃, IrSb₃, RhAs₃, and RhSb₃), which confirmed that this compound is an ideal host material for thermoelectric applications. Furthermore, the calculated electrical conductivity values show that RhAs₃ has the largest value of 3.736 × 10⁵ Ω^-1 m^-1. However, at high temperatures, the Seebeck values for all of these compounds are almost constant due to the activation of the minority charge carriers.