  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.
