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The thermoelectric properties of CuGaTe2 crystal are investigated by using the first-principles method and semi-classical Boltzmann theory. We find that the electronic structure of CuGaTe2 is favorable for p-type doping. The transport coefficients can be tuned by doping and changing the work temperature to yield an optimized thermoelectric performance. The optimal doping concentration is 2 × 1020 cm-3, in which the maximum ZT value can reach 1.65 at 900 K. The results suggest CuGaTe2 might find promising applications as good thermoelectric materials, particularly at high temperature.
The thermoelectric properties of CuGaTe2 crystal are investigated by using the first-principles method and semi-classical Boltzmann theory. We find that the electronic structure of CuGaTe2 is favorable for p-type doping. The transport coefficients can be tuned by doping and changing the work The optimal doping concentration is 2 × 1020 cm-3, in which the maximum ZT value can reach 1.65 at 900 K. The results suggest CuGaTe2 might find promising applications as good thermoelectric materials, particularly at high temperature .