Abstract
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.
Highlights
The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory
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
If In atoms can be substituted by atoms with less valence electrons, one can increase the hole concentration and the electrical conductivity while have less effect on the Seebeck coefficient, and overall leads to improved power factor
Summary
The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The electronic transport coefficients are derived by using the semi-classical Boltzmann theory,[24] where the carrier concentration and temperature dependence of relaxation time is obtained by fitting the existing experimental data.
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