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Title: Strain effect on electronic structure and thermoelectric properties of orthorhombic SnSe: A first principles study

Strain effect on thermoelectricity of orthorhombic SnSe is studied using density function theory. The Seebeck coefficients are obtained by solving Boltzmann Transport equation (BTE) with interpolated band energies. As expected from the crystal structure, calculated Seebeck coefficients are highly anisotropic, and agree well with experiment. Changes in the Seebeck coefficients are presented, when strain is applied along b and c direction with strength from -3% to +3%, where influence by band gaps and band dispersions are significant. Moreover, for compressive strains, the sign change of Seebeck coefficients at particular direction suggests that the bipolar transport is possible for SnSe.
Authors:
; ;  [1] ;  [2]
  1. Department of Physics and Energy Harvest Storage Research Center, University of Ulsan, Ulsan, 680-749 (Korea, Republic of)
  2. Department of Materials Science and Engineering, Gwangju Institute of Science and Technology, Gwangju (Korea, Republic of)
Publication Date:
OSTI Identifier:
22492191
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 11; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANISOTROPY; BOLTZMANN EQUATION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ENERGY GAP; ORTHORHOMBIC LATTICES; SEEBECK EFFECT; STRAINS; THERMOELECTRIC PROPERTIES; THERMOELECTRICITY; TIN SELENIDES