Nonmetal-Doped C2N Nanosheets for Removal of Methoxyphenols: A First-Principles Study

Through first-principles density functional theory study on the optical, electronic, and adsorption characteristics of pure and three different nonmetal elements (B, P, and S)-doped C2N nanosheets, the effects of doping on photoelectronic and adsorption properties of these potential photocatalysts were determined. Three main doping modes (d1, d2, and I3) were determined on the basis of the defect formation energy. The introduction of B, P, and S dopants resulted in more suitable band structures and broadened light absorption and generally promoted carrier migration of C2N materials. Remarkably, the B@d1 and P@d1 modes C2N have broadened light absorption, spatially separated e––h+ pairs, fast carrier migration, and excellent redox ability. They are strongly recommended for the photocatalytic water splitting and pollutant degradation. In addition, the adsorption capacity of B@d1 and P@d1 modes C2N for pollutants was enhanced. Our computational results could provide some potential strategies for improving their photocatalytic characteristics and provide guidance for further exploration of the utilization of two-dimensional C2N materials.