2006/04/12 by Lykke, Lars, Iversen, Bo B., Madsen, Georg K. H.
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · doi:10.48550/arxiv.cond-mat/0604303
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.