First principles study on the electronic structure and optical properties of B and Cu co-doped monolayer g-C3N4
g-C3N4 is a highly promising green semiconductor photocatalyst,but its bandgap is wide and its utili-zation efficiency for visible light is limited.The photocatalytic performance of g-C3N4 can be effectively im-proved through element doping.This paper uses first principles methods to study the mechanism of the influ-ence of non-metallic element B and metallic element Cu co doping on the electronic structure and optical proper-ties of g-C3N4.The results indicate that the most stable localization point for B,Cu co-dopped g-C3N4(001)sur-face is that B occupies the H site,while Cu occupies the N2 site.B.Compared with single B element doping,co doping with Cu can further reduce the energy gap and work function of g-C3N4(001)surface.The addition of Cu mainly improves the electronic conductivity and light capture ability of B-doped g-C3N4(001)surface,thereby enhancing photocatalytic activity.
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