Regulating electronic properties of BiOBr to enhance visible light
response via 3d transition metals doping: DFT+U calculations
Abstract
In our work, the formation energies, band structures, densities of
states, effective masses and optical absorption properties of pure BiOBr
and 3d transition metals-doped BiOBr have been calculated using DFT+U
method. Ti, V, Fe, Cr, Co, Ni and Cu doping can induce impurity energy
levels, originating from spin-up or -down orbits of 3d TMs, within the
forbidden band of BiOBr, but Sc, Mn and Zn atoms only change the
electronic delocalization in the valence bandor conduction band region
of BiOBr. Furthermore, with introduction of 3d TMs atoms, there exist
the redshift phenomena for optical absorption band edge of BiOBr to
different extents. The photo response priority order, structural
stability and recombination probability of photoinduced carriers for 3d
TMs-doped BiOBr are summarized. Our theoretical findings should well
explain the experimental observations in the previous literatures, and
provide promising prediction and significant guidance for the
well-construction of BiOBr-based photocatalyst systems.