Enhancing visible-light photocatalytic activity of α-Bi₂O₃ via non-metal N and S doping

In recent years, some important research indicated that the visible-light activity of photocatalysts could be enhanced via incorporating p-block non-metal elements into the lattice. In this paper, we investigated the electronic structures of pure and different non-metal (C, N, S, F, Cl, and Br) doped α-Bi₂O₃ using first-principles calculations based on the density functional theory. The band structures, the electronic densities of states, and the effective masses of electrons and holes for doped α-Bi₂O₃ were obtained and analyzed. The N and S dopings narrowed the band gap and reduced the effective mass of the carriers, which are beneficial for the photocatalytic performance. The theoretical predication was further confirmed by the experimental results.