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

被引：76
|
作者：
Lykke, Lars [1 ]
Iversen, Bo B. [1 ]
Madsen, Georg K. H. [1 ]
机构：
[1] Univ Aarhus, Dept Chem, DK-8000 Aarhus C, Denmark
来源：
PHYSICAL REVIEW B | 2006年 / 73卷 / 19期
关键词：
D O I：
10.1103/PhysRevB.73.195121
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
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页数：6
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