First-principles Study on Photocatalytic Properties of Cu2O with Different Co Doped Concentrations

The electronic structure, photocatalytic properties and mechanism of Cu2O with different Co-doped concentrations in visible light region are studied by first-principles calculation. The results show that intrinsic Cu2O shows semiconductor characteristics, and the Co doped Cu2O with 4.17% and 8.33% doping concentrations show metallic properties. The light absorption of Cu2O in the visible region increases with the Co doping, and the photocatalytic efficiency enhances with increasing doping concentration. By analyzing the density of states, it is found that the enhanced light absorption of the two doped systems in the visible range is mainly caused by the intraband transition of Co 3d state electrons. The results found an effective way to improve the photocatalytic efficiency of Cu2O in the visible region and promote the application of Cu2O in photocatalysis.