Investigations of the electronic, dynamical, and thermoelectric properties of Cd1-xZnxO alloys: First-principles calculations

The structural, dynamical, electronic and thermoelectric properties of rock-salt and wurtzite Cd1-xZnxO alloys were investigated using the density functional theory (DFT). In addition, the semi-classical Boltzmann transport theory was utilized to evaluate the thermoelectric properties with the constant relaxation time approximation. The alloys were found to exhibit a semiconducting behavior with direct and indirect band gaps in their wurtzite and rock-salt structures, respectively, based on the hybrid GGA-mbj functional. The highest Seebeck coefficient values were obtained at 300 K, whereas the highest power factor values were found at 1200 K for all structures. This behavior is promising for thermoelectric applications at high temperatures.