Abstract
The electronic structure of Bi2Te3, which is a major constituent of the best thermoelectric material operating at room temperature, was calculated by using the first principles full-potential linearized-augmented-plane-wave method with spin-orbit interaction included by a second variational method. A search of the whole Brillouin zone shows that the band edges are located off the symmetry lines, with locations that are in accord with the phenomenological six-band model. In doped Bi2Te3, Fermi surfaces near the band edges show a nonparabolic behavior. At a high doping concentration, the Fermi surfaces display elongated features, i.e., a knifelike Fermi surface for the valence band and spoonlike Fermi surfaces for the conduction band, which can be attributed to the layered structure of Bi2Te3. The effect of the anisotropic electronic structure combined with a low lattice thermal conductivity of Bi2Te3 gives a large figure of merit.
| Original language | English |
|---|---|
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 63 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - Feb 7 2001 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
Cite this
First-principles electronic structure and its relation to thermoelectric properties of Bi2Te3 . / Youn, S. J.; Freeman, Arthur J.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 63, No. 8, 07.02.2001.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - First-principles electronic structure and its relation to thermoelectric properties of Bi2Te3
AU - Youn, S. J.
AU - Freeman, Arthur J
PY - 2001/2/7
Y1 - 2001/2/7
N2 - The electronic structure of Bi2Te3, which is a major constituent of the best thermoelectric material operating at room temperature, was calculated by using the first principles full-potential linearized-augmented-plane-wave method with spin-orbit interaction included by a second variational method. A search of the whole Brillouin zone shows that the band edges are located off the symmetry lines, with locations that are in accord with the phenomenological six-band model. In doped Bi2Te3, Fermi surfaces near the band edges show a nonparabolic behavior. At a high doping concentration, the Fermi surfaces display elongated features, i.e., a knifelike Fermi surface for the valence band and spoonlike Fermi surfaces for the conduction band, which can be attributed to the layered structure of Bi2Te3. The effect of the anisotropic electronic structure combined with a low lattice thermal conductivity of Bi2Te3 gives a large figure of merit.
AB - The electronic structure of Bi2Te3, which is a major constituent of the best thermoelectric material operating at room temperature, was calculated by using the first principles full-potential linearized-augmented-plane-wave method with spin-orbit interaction included by a second variational method. A search of the whole Brillouin zone shows that the band edges are located off the symmetry lines, with locations that are in accord with the phenomenological six-band model. In doped Bi2Te3, Fermi surfaces near the band edges show a nonparabolic behavior. At a high doping concentration, the Fermi surfaces display elongated features, i.e., a knifelike Fermi surface for the valence band and spoonlike Fermi surfaces for the conduction band, which can be attributed to the layered structure of Bi2Te3. The effect of the anisotropic electronic structure combined with a low lattice thermal conductivity of Bi2Te3 gives a large figure of merit.
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U2 - 10.1103/PhysRevB.63.085112
DO - 10.1103/PhysRevB.63.085112
M3 - Article
VL - 63
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 8
ER -