Doping and temperature dependence of thermoelectric properties of AgGaTe2: First principles investigations

The thermoelectric properties of p-type doped AgGaTe2 with chalcopyrite structure have been investigated within DFT theoretical framework. The electrical transportations of AgGaTe2 strongly depend on the doping level as well as the temperature. The Seebeck coefficients at various temperatures corresponding to the optimal doping level are all about 270 μV/K. Thus the optimal doped AgGaTe2 could be obtained by adjusting the Seebeck coefficient to 270 μV/K in the future experiment. The figure of merit of AgGaTe2 at 900 K reaches 1.19 under optimal doping level indicating AgGaTe2 is a very promising thermoelectric material.