A DFT Study of Electronic Structures and Photocatalytic Properties of Mn–Cu2O

Abstract

First-principle calculations have been performed to systematically analyze the electronic structure and photocatalytic properties of Cu2O with different Mn-doped concentrations and configurations. The results indicated that pure Cu2O showed semiconductor characteristics, the doping systems were stable and shown metallic properties. Compared with pure Cu2O, the visible range absorption intensity and photocatalytic efficiency are enhanced with increasing the doping concentrations and changed with different configurations. By analyzing the density of states, the enhanced light absorption of the doped systems is mainly attributed to the intraband transition of Mn 3d state electrons. Doping concentrations and configurations have a great influence in the longwave range, while the effect is small in the shortwave range. These works imply that Mn-doped Cu2O system may be a promising photocatalyst active under visible light.