Electronic structure and transport of Bi2Te3 and BaBiTe3

P. Larson, S. D. Mahanti, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

114 Citations (Scopus)

Abstract

We have carried out detailed ab initio electronic structure calculations of a novel thermoelectric compound BaBiTe3 and its parent Bi2Te3, the best room-temperature thermoelectric known to date. The calculations were carried out using the self-consistent full-potential linearized augmented plane-wave method within density functional theory. The generalized gradient approximation of Perdew, Burke, and Ernzerhof was used to treat the exchange and correlation potential. For both systems, inclusion of spin-orbit interaction is crucial in understanding the gap structure near the Fermi energy. The calculated theoretical values of the gaps agree surprisingly well with experiment. A detailed comparison of the band structures of these two compounds indicates that the effective masses (expressed in units of free-electron mass) for both of them are highly anisotropic and comparable in magnitude. They lie in the range 0.01-0.4. The major difference between the two compounds is the large degeneracy of the band extrema in Bi2Te3, which is most likely the origin of its large thermoelectric figure of merit.

Original languageEnglish
Pages (from-to)8162-8171
Number of pages10
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume61
Issue number12
Publication statusPublished - 2000

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Electronic structure
electronic structure
electron mass
range (extremes)
Fermi level
spin-orbit interactions
figure of merit
Band structure
free electrons
Density functional theory
Orbits
plane waves
inclusions
density functional theory
gradients
Electrons
room temperature
approximation
Experiments
Temperature

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure and transport of Bi2Te3 and BaBiTe3. / Larson, P.; Mahanti, S. D.; Kanatzidis, Mercouri G.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 61, No. 12, 2000, p. 8162-8171.

Research output: Contribution to journalArticle

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