Investigation of the p-type behavior in Cu2O: An ab initio study

Cu₂O, as a p-type semiconductor, is a good alternative material for Si-based Solar cells. Investigation on Cu₂O conduction mechanism is important to achieve solar cells with better efficiency. In this paper we investigated the electronic structure of crystalline Cu₂O by ab initio calculations based on density functional theory. We computed the formation energy of p-type defects in a 3×3×3 supercell. The calculated defect levels along with the charge distribution analysis indicate a localization of defect induced holes in Cu₂O.