Abstract
Here 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 1.20eV and a direct band gap of 3.48eV. 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 ±0.195(μ−EF)eV at constant temperature of 300 and 800K. 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 ±0.055(μ−EF)eV and beyond this range the thermoelectric performance of 2H-CuGaO2 get reduced.
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