Thermoelectric properties of 2H-CuGaO2 for device applications: A first principle TB-mBJ potential study

Abstract

We report the structural, electronic, optical, and thermoelectric properties of delafossite type 2H-CuGaO2 using first principles calculations. The present calculation predict an indirect band gap of 1.20 eV and a direct band gap of 3.48 eV. A detailed analysis of the electronic structure is provided based on atom and orbital projected density of states. Frequency dependent dielectric functions, refractive index, and absorption coefficient as a function of photon energy are discussed. The thermoelectric properties with power factor, and the figure of merit are reported as a function of chemical potential in the region plus or minus 0.195 (mu−EF)eV at constant temperature of 300 and 800 K. The thermoelectric properties shows that 2H-CuGaO2 could be potential candidate for engineering devises operating at high temperature for the chemical potential in the range of plus or minus 0.055 (mu−EF)eV and beyond this range the thermoelectric performance of 2H-CuGaO2 get reduced.