Electronic structure and transport in the low-temperature thermoelectric CsBi4Te6:: Semiclassical transport equations

The band structure of the low-temperature thermoelectric material, CsBi4Te6, is calculated and analyzed using the semiclassic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties, a band gap of 0.08 eV must be enforced. A gap in reasonable agreement with experiment was obtained using the generalized gradient functional of Engel and Vosko [E. Engel and S. H. Vosko, Phys. Rev. B 47, 13164 (1993)]. We found that the experimental p-type sample has a carrier concentration close to optimal. Furthermore, the conduction bands have a form equally well suited for thermoelectric properties and we predict that an optimally doped n-type compound could have thermoelectric properties exceeding those of the p type.