1. First-principles study of giant thermoelectric power in incommensurate TlInSe2.
- Author
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Ishikawa, M., Nakayama, T., Wakita, K., Shim, Y. G., and Mamedov, N.
- Subjects
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TERNARY alloys , *THERMOELECTRIC power , *THALLIUM compounds , *CONDUCTION bands , *ELECTRIC conductivity - Abstract
Ternary thallium compound TlInSe2 exhibits a giant Seebeck effect below around 410 K, where Tl atoms form one dimensional incommensurate (IC) arrays. To clarify the origin of large thermoelectric power in the IC phase, the electronic properties of Tl-atom super-structured TlInSe2 were studied using the first-principles calculations. It was shown that the super-structures induce strong binding states between Se-p orbitals in the nearest neighboring layers and produce large density of states near lower conduction bands, which might be one of the origins to produce large thermoelectric power. [ABSTRACT FROM AUTHOR]
- Published
- 2018
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