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Electronic structure and transport in CsBi$_4$Te$_6$

Lars Lykke·Bo B. Iversen·Georg K. H. Madsen
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Abstract

The band structure of the novel low-temperature thermoelectric material, \CBT, 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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Lars Lykke, Bo B. Iversen, Georg K. H. Madsen. 2006-04-12. Electronic structure and transport in CsBi$_4$Te$_6$. https://arxiv.org/abs/cond-mat/0604303

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