The electronic structure and thermoelectric properties of BiTl 9 Te 6 and SbTl 9 Te 6 : Firstprinciples 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 
Language: 
English 
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ID:  ISSN: 00218979 ; EISSN: 10897550 ; 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 : Firstprinciples calculations 
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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 zdirection 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 
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identifier:  ISSN: 00218979 ; EISSN: 10897550 ; DOI: 10.1063/1.4938058 
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