AUTHOR CONTRIBUTIONS
Meihua Guan : Data curation; formal analysis; investigation and
writing-original draft. Guangmin Ren : Methodology.Xiaochao Zhang : Conceptualization; writing-review; editing and
resources. Qirui Zhang : Investigation. Changming
Zhang : Investigation; supervision. Rui Li : Investigation;
supervision. Caimei Fan : Methodology; resources.
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.
KEYWORDS : Density Functional Theory; BiOBr; 3d transition
metals; electronic structure; optical
property