4. CONCLUSION
In general, the formation energies, electronic structures, optical properties and redox potentials of 3d TMs (TMs=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)-doped BiOBr have been calculated based on DFT+U calculations. Firstly, the doped atoms in the BiOBr models contribute to the changes of electronic distribution and features to the varying degrees, especially, for the Ti-, V-, Cr-, Fe-, Co-, Ni-, Cu-doped BiOBr, the emergence of IELs should improve electron transition and transport efficiency, thus enhancing the visible light response ability of BiOBr. However, there is no IELs for the Sc-, Mn-, Zn-doped BiOBr, and only more electronic delocalization exists in the VB or CB regions of BiOBr. Secondly, the VB edges of V-, Fe-, Co-, Ni-, Cu-doped BiOBr shift to the more negative direction, endowed with higher oxidation ability, implying these systems possess superior redox potentials in the photocatalytic reaction. Thirdly, based on our calculated results, the priority order of photo response, structural stability and recombination probability of photoinduced carriers for 3d TMs-doped BiOBr is summarized. our theoretical findings not only can explain some experimental phenomena, but also provide significant prediction for designing and preparing high-efficient visible-light-driven BiOBr-based photocatalysts.