Theoretical prediction of nonmetal-doping effects on the photocatalytic performance of graphite-like carbon nitrides

Abstract

Because of the importance of reducing greenhouse gases, especially CO2, and their utilization in the generation of materials that are being used as a source of energy, the investigation of photocatalytic processes of graphite-like carbon nitrides is of great interest, from the theoretical viewpoint. In comparison to the metal-containing visible-light photocatalysts, such as oxide, sulfide and oxynitride, graphitic carbon nitride, g-C3N4, (Fig. 1), has been regarded as a highly potential photocatalytic material under solar light irradiation because of its low cost, unique chemical stability, environmentally benign and tunable. In this study, the effect of nonmetal, sulfur and phosphorus, doping on the structural and electronic properties of two-dimension g-C3N4 sheet was calculated by the first principle method. Our results demonstrated that the doping with nonmetal impurities increases the separation of photogenerated electron−hole pairs. Furthermore, doping with nonmetal impurities improves the photocatalytic activity of the CO2 conversion.