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.