Tuning Valley Degeneracy with Band Inversion

Valley degeneracy is a key feature of the electronic structure that benefits the thermoelectric performance of a material. Despite recent studies which claim that high valley degeneracy can be achieved with inverted bands, our survey of rock-salt IV-VI compounds demonstrates that mere band inversion is an insufficient condition for high valley degeneracy; rather, there is a critical degree to which the bands must be inverted to induce multiple carrier pockets. The so-called “band inversion parameter” is a chemically-tunable parameter, offering a design route to achieving high valley degeneracy in compounds with inverted bands. We predict that the valley degeneracy of rock-salt IV-VI compounds can be increased from NV = 4 to NV = 24, which could result in a corresponding increase in the thermoelectric figure of merit zT.