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Title: Tuning the carrier concentration to improve the thermoelectric performance of CuInTe{sub 2} compound

The electronic and transport properties of CuInTe{sub 2} chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with experimental data and leads to relatively larger Seebeck coefficient compared with those of narrow-gap thermoelectric materials. By fine tuning the carrier concentration, the electrical conductivity and power factor of the system can be significantly optimized. Together with the inherent low thermal conductivity, the ZT values of CuInTe{sub 2} compound can be enhanced to as high as 1.72 at 850 K, which is obviously larger than those measured experimentally and suggests there is still room to improve the thermoelectric performance of this chalcopyrite compound.
Authors:
; ; ; ; ; ; ;  [1]
  1. Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072 (China)
Publication Date:
OSTI Identifier:
22492161
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 10; 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; BOLTZMANN EQUATION; CHALCOPYRITE; CHARGE CARRIERS; COMPARATIVE EVALUATIONS; CONCENTRATION RATIO; COPPER COMPOUNDS; DENSITY FUNCTIONAL METHOD; ELECTRIC CONDUCTIVITY; ENERGY GAP; EV RANGE; INDIUM TELLURIDES; POWER FACTOR; THERMAL CONDUCTIVITY; THERMOELECTRIC MATERIALS