Tuning the carrier concentration to improve the thermoelectric performance of CuInTe2 compound

The electronic and transport properties of CuInTe2 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 CuInTe2 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.