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The enhanced photocatalytic performance of doped graphene(GR)/semiconductornanocomposites have recently been widely observed, but an understanding of theunderlying mechanisms behind it is still out of reach. As a model system tostudy the effect of dopants, we investigate the electronic structures andoptical properites of doped GR/Ag3PO4 nanocomposites using the first-principlescalculations, demonstrating that the band gap, near-gap electronic structureand interface charge transfer of the doped GR/Ag3PO4(100) composite can betuned by the dopants. Interestingly, the doping atom and C atoms bonded todopant become active sites for photocatalysis because they are positively ornegatively charged due to the charge redistribution caused by interaction. Thedopants can enhance the visible light absorption and photoinduced electronstransfer. We propose that the N atom may be most appropriate doping for theGR/Ag3PO4 photocatalyst. This work can rationalize the available experimentalresults about N-doped GR-semiconductor composites, and enriches ourunderstanding on the effect of dopants in the doped GR-based composites fordeveloping high-performance photocatalysts.

Tuning near-gap electronic structure, interface charge transfer and  visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant  effects