Doping dependent on the p-type thermoelectric properties of ZnO: First principle calculation

Abstract

First principles calculations were used to investigate the structural, electronic, dielectric, optical and thermoelectric properties of Cu-X (where X= C, N, S, F, P) doped ZnO films. In this work, density functional theory based on the generalized-gradient-approximation plus Hubbard parameters (GGA+U) and Boltzmann transport theory have been used to calculate the electronic and thermoelectric properties, respectively. It is concluded that the Cu-F co-doped ZnO is n-type semiconductor while the others are p-type semiconductors. All the simulated materials are found to be transparent in the visible region with varying values of the electronic band gap. Furthermore, Cu-S co-doped ZnO exhibits the best thermoelectric performance amongst all the other co-doped elements.