Electronic structure and transport in CsBi4Te6
Lars Lykke, Bo B. Iversen, Georg K. H. Madsen
Abstract
The band structure of the novel low-temperature thermoelectric material, , is calculated and analyzed using the semi-classic 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. 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.
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