Electronic structure and thermoelectric properties of bismuth telluride and bismuth selenide
Open accessAbstract
The electronic structures of the two thermoelectric materials and are studied using density-functional theory with the spin - orbit interaction included. The electron states in the gap region and the chemical bonding can be described in terms of interaction between the atomic p orbitals within the `quintuple' layer. For , we find both the valence-band maximum as well as the conduction-band minimum, each with a nearly isotropic effective mass, to occur at the zone centre in agreement with experimental results. For , we find that the six valleys for the valence-band maximum are located in the mirror planes of the Brillouin zone and they have a highly anisotropic effective mass, leading to an agreement between the de Haas - van Alphen data for the p-doped samples and the calculated Fermi surface. The calculated conduction band, however, has only two minima, instead of the six minima indicated from earlier experiments. The calculated Seebeck coefficients for both p-type and n-type materials are in agreement with the experiments.
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The bulk VBM in Bi2Te3 lies at the b point in the ZL plane of the three-dimensional bulk BZ, giving rise to a VBM in each of the six such mirror planes.
“The bulk valence band maximum (VBM) in Bi2 Te 3 lies at the b point in the ZL plane of the three-dimensional bulk BZ [Fig. 2(b)], giving rise to a VBM in each of the six such mirror planes in agreement with previous proposals [24,25].”
From Observation of Time-Reversal-Protected Single-Dirac-Cone Topological-Insulator States in Bi2Te3 and Sb2Te3 (2009) · cites this paper as [24]
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- Authors
- Mishra, S. K., Satpathy, S., & Jepsen, O.
- Affiliations
- Max Planck Institute for Solid State Research (DE)
- ORCID
- Satpathy, S
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 1997-01-13
- Volume
- 9
- Issue
- 2
- Pages
- 461-470
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2003268950
- Cited by
- 540
- References
- 22
- Citations by year
- 2026: 8 · 2025: 13 · 2024: 19 · 2023: 17 · 2022: 19 · 2021: 36 · 2020: 40 · 2019: 41 · 2018: 25 · 2017: 39 · 2016: 37 · 2015: 32 · 2014: 28 · 2013: 40 · 2012: 36
- FWCI
- 3.26
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- Journal of Physics Condensed Matter (publishedVersion)
- MOspace Institutional Repository (University of Missouri) (submittedVersion)
- Funders
- Office of Naval Research (ONR-N00014, N00014)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Advanced Thermoelectric Materials and Devices
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Topological Materials and Phenomena
- Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
- Keywords
- Bi2Te3, Bi2Se3, thermoelectric materials, electronic structure, spin-orbit coupling, quintuple layers, effective mass anisotropy, valence band maximum, conduction band minimum, de Haas-van Alphen effect, Fermi surface, Seebeck coefficient, n-type and p-type doping
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