Thermoelectric properties of chalcopyrite type CuGaTe2 and chalcostibite CuSbS2

Gudelli, V K and V, Kanchana and Vaitheeswaran, G and Svane, A and Christensen, N E (2013) Thermoelectric properties of chalcopyrite type CuGaTe2 and chalcostibite CuSbS2. Journal of Applied Physics, 114 (22). ISSN 0021-8979

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Electronic and transport properties of CuGaTe2, a hole-doped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within the constant relaxation time approximation. The electronic band structures are calculated by means of the full-potential linear augmented plane wave method, using the Tran-Blaha modified Becke-Johnson potential. The calculated band gap of 1.23 eV is in agreement with the experimental value of 1.2 eV. The carrier concentration- and temperature dependent thermoelectric properties of CuGaTe2 are derived, and a figure of merit of zT = 1.69 is obtained at 950 K for a hole concentration of 3.7 · 10 19 cm - 3, in agreement with a recent experimental finding of zT = 1.4, confirming that CuGaTe2 is a promising material for high temperature thermoelectric applications. The good thermoelectric performance of p-type CuGaTe2 is associated with anisotropic transport from a combination of heavy and light bands. Also for CuSbS2 (chalcostibite), a better performance is obtained for p-type than for n-type doping. The variation of the thermopower as a function of temperature and concentration suggests that CuSbS2 will be a good thermoelectric material at low temperatures, similarly to the isostructural CuBiS2 compound.

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IITH Creators:
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Item Type: Article
Uncontrolled Keywords: Boltzmann transport equation; Electronic band structure; Full-potential linear augmented plane waves; High-temperature thermoelectric applications; Relaxation time approximation; Thermo-Electric materials; Thermoelectric performance; Thermoelectric properties
Subjects: Physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 10 Nov 2014 07:52
Last Modified: 14 Aug 2017 09:00
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