Thermoelectric properties of chalcopyrite type CuGaTe2 and chalcostibite CuSbS2

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 950K 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. (C) 2013 AIP Publishing LLC.