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Title: Thermoelectric properties of half-Heusler topological insulators MPtBi (M = Sc, Y, La) induced by strain

Thermoelectric (TE) materials and topological insulators (TIs) were recently known to exhibit close connection, which offers new prospects in improving the TE performance. However, currently known TE materials from TIs mostly belong to the early Bi{sub 2}Te{sub 3} family. In order to extend TE materials to other classes of TIs, we use the first-principles combined with Boltzmann transport theory to study the electronic and TE properties of experimental half-Heusler compounds MPtBi (M = Sc, Y, La). We find that all MPtBi are topological semimetals at equilibrium lattices while TIs under a stretched uniaxial strain, which is in agreement with previous works. We further predict that comparable TE performance with Bi{sub 2}Te{sub 3} can be realized in half-Heusler TI LaPtBi by an 8% stretched uniaxial strain. We also reveal that the lattice thermal conductivity of LaPtBi is unprecedented low compared with those of traditional half-Heusler compounds (not TIs). These findings indicate the potential of half-Heusler TIs as TE materials.
Authors:
; ;  [1] ;  [1] ;  [2] ;  [3]
  1. School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074 (China)
  2. (China)
  3. Wenhua College, Wuhan 430074 (China)
Publication Date:
OSTI Identifier:
22494906
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 2; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BISMUTH TELLURIDES; MATERIALS; PERFORMANCE; SEMIMETALS; STRAINS; THERMAL CONDUCTIVITY; THERMOELECTRIC PROPERTIES; TOPOLOGY; TRANSPORT THEORY