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

The electronic structure and thermoelectric properties of MTl{sub 9}Te{sub 6} (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl{sub 9}Te{sub 6} and SbTl{sub 9}Te{sub 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{sub 9}Te{sub 6}. Near the bottom of the conduction bands, the number of band valleys of SbTl{sub 9}Te{sub 6} is four and is larger than that of BiTl{sub 9}Te{sub 6} (two band valleys), which will increase its Seebeck coefficient. Although BiTl{sub 9}Te{sub 6} has a larger electrical conductivity relative to relaxation time (σ/τ) along the z-direction than that of SbTl{sub 9}Te{sub 6}, the results show that the transport properties of SbTl{sub 9}Te{sub 6} are better than those of BiTl{sub 9}Te{sub 6} possibly due to its large Seebeck coefficient. The maximum value of power factor relative to relaxation time (S{sup 2}σ/τ) for SbTl{sub 9}Te{sub 6} reaches 4.30 × 10{sup 11 }W/K{sup 2} m s at 900 K, that is, originated from its relatively large Seebeck coefficient, suggesting its promising thermoelectric performance at high temperature.
Authors:
; ; ; ; ;  [1]
  1. Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)
Publication Date:
OSTI Identifier:
22493078
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 74 ATOMIC AND MOLECULAR PHYSICS; ANTIMONY; ANTIMONY COMPOUNDS; BISMUTH; BISMUTH COMPOUNDS; BOLTZMANN EQUATION; DENSITY FUNCTIONAL METHOD; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; EV RANGE; POWER FACTOR; RELAXATION TIME; SEEBECK EFFECT; SEMICLASSICAL APPROXIMATION; STRONG-COUPLING MODEL; TEMPERATURE RANGE 0400-1000 K; THERMOELECTRIC PROPERTIES