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The electronic structure and thermoelectric properties of BiTl 9 Te 6 and SbTl 9 Te 6 : First-principles calculations

The electronic structure and thermoelectric properties of MTl 9 Te 6 (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl 9 Te 6 and SbTl 9 Te 6 are equal to 0.59 eV and 0.72 eV, respectively. The relative large band... Full description

Journal Title: Journal of Applied Physics 21 December 2015, Vol.118(23)
Main Author: Guo, Li Bin
Other Authors: Ye, Lingyun , Wang, Yuan Xu , Yang, Jue Ming , Yan, Yu Li , Ren, Feng Zhu
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0021-8979 ; E-ISSN: 1089-7550 ; DOI: 10.1063/1.4938058
Link: http://dx.doi.org/10.1063/1.4938058
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recordid: aip_complete10.1063/1.4938058
title: The electronic structure and thermoelectric properties of BiTl 9 Te 6 and SbTl 9 Te 6 : First-principles calculations
format: Article
creator:
  • Guo, Li Bin
  • Ye, Lingyun
  • Wang, Yuan Xu
  • Yang, Jue Ming
  • Yan, Yu Li
  • Ren, Feng Zhu
subjects:
  • Articles
ispartof: Journal of Applied Physics, 21 December 2015, Vol.118(23)
description: The electronic structure and thermoelectric properties of MTl 9 Te 6 (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl 9 Te 6 and SbTl 9 Te 6 are equal to 0.59 eV and 0.72 eV, respectively. The relative large band gap and strong coupling between Sb s and Te p are helpful to the thermoelectric properties of SbTl 9 Te 6 . Near the bottom of the conduction bands, the number of band valleys of SbTl 9 Te 6 is four and is larger than that of BiTl 9 Te 6 (two band valleys), which will increase its Seebeck coefficient. Although BiTl 9 Te 6 has a larger electrical conductivity relative to relaxation time ( σ / τ ) along the z-direction than that of SbTl 9 Te 6 , the results show that the transport properties of SbTl 9 Te 6 are better than those of BiTl 9 Te 6 possibly due to its large Seebeck coefficient. The maximum value of power factor relative to relaxation time (S 2 σ / τ ) for SbTl 9 Te 6 reaches 4.30 × 10 11  W/K 2 m s at 900 K, that is, originated from its relatively large Seebeck coefficient, suggesting its promising thermoelectric performance at high temperature.
language: eng
source:
identifier: ISSN: 0021-8979 ; E-ISSN: 1089-7550 ; DOI: 10.1063/1.4938058
fulltext: fulltext
issn:
  • 0021-8979
  • 1089-7550
  • 00218979
  • 10897550
url: Link


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titleThe electronic structure and thermoelectric properties of BiTl 9 Te 6 and SbTl 9 Te 6 : First-principles calculations
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descriptionThe electronic structure and thermoelectric properties of MTl 9 Te 6 (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl 9 Te 6 and SbTl 9 Te 6 are equal to 0.59 eV and 0.72 eV, respectively. The relative large band gap and strong coupling between Sb s and Te p are helpful to the thermoelectric properties of SbTl 9 Te 6 . Near the bottom of the conduction bands, the number of band valleys of SbTl 9 Te 6 is four and is larger than that of BiTl 9 Te 6 (two band valleys), which will increase its Seebeck coefficient. Although BiTl 9 Te 6 has a larger electrical conductivity relative to relaxation time ( σ / τ ) along the z-direction than that of SbTl 9 Te 6 , the results show that the transport properties of SbTl 9 Te 6 are better than those of BiTl 9 Te 6 possibly due to its large Seebeck coefficient. The maximum value of power factor relative to relaxation time (S 2 σ / τ ) for SbTl 9 Te 6 reaches 4.30 × 10 11  W/K 2 m s at 900 K, that is, originated from its relatively large Seebeck coefficient, suggesting its promising thermoelectric performance at high temperature.
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descriptionThe electronic structure and thermoelectric properties of MTl 9 Te 6 (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl 9 Te 6 and SbTl 9 Te 6 are equal to 0.59 eV and 0.72 eV, respectively. The relative large band gap and strong coupling between Sb s and Te p are helpful to the thermoelectric properties of SbTl 9 Te 6 . Near the bottom of the conduction bands, the number of band valleys of SbTl 9 Te 6 is four and is larger than that of BiTl 9 Te 6 (two band valleys), which will increase its Seebeck coefficient. Although BiTl 9 Te 6 has a larger electrical conductivity relative to relaxation time ( σ / τ ) along the z-direction than that of SbTl 9 Te 6 , the results show that the transport properties of SbTl 9 Te 6 are better than those of BiTl 9 Te 6 possibly due to its large Seebeck coefficient. The maximum value of power factor relative to relaxation time (S 2 σ / τ ) for SbTl 9 Te 6 reaches 4.30 × 10 11  W/K 2 m s at 900 K, that is, originated from its relatively large Seebeck coefficient, suggesting its promising thermoelectric performance at high temperature.
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abstractThe electronic structure and thermoelectric properties of MTl 9 Te 6 (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl 9 Te 6 and SbTl 9 Te 6 are equal to 0.59 eV and 0.72 eV, respectively. The relative large band gap and strong coupling between Sb s and Te p are helpful to the thermoelectric properties of SbTl 9 Te 6 . Near the bottom of the conduction bands, the number of band valleys of SbTl 9 Te 6 is four and is larger than that of BiTl 9 Te 6 (two band valleys), which will increase its Seebeck coefficient. Although BiTl 9 Te 6 has a larger electrical conductivity relative to relaxation time ( σ / τ ) along the z-direction than that of SbTl 9 Te 6 , the results show that the transport properties of SbTl 9 Te 6 are better than those of BiTl 9 Te 6 possibly due to its large Seebeck coefficient. The maximum value of power factor relative to relaxation time (S 2 σ / τ ) for SbTl 9 Te 6 reaches 4.30 × 10 11  W/K 2 m s at 900 K, that is, originated from its relatively large Seebeck coefficient, suggesting its promising thermoelectric performance at high temperature.
pubAIP Publishing LLC
doi10.1063/1.4938058
date2015-12-21