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Regulating electronic properties of BiOBr to enhance visible light response via 3d transition metals doping: DFT + U calculations
Author(s) -
Guan Meihua,
Ren Guangmin,
Zhang Xiaochao,
Zhang Qirui,
Zhang Changming,
Li Rui,
Fan Caimei
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26568
Subject(s) - delocalized electron , doping , impurity , transition metal , valence (chemistry) , materials science , density functional theory , absorption (acoustics) , electronic structure , absorption edge , redshift , chemical physics , condensed matter physics , molecular physics , chemistry , band gap , optoelectronics , computational chemistry , physics , catalysis , biochemistry , quantum mechanics , galaxy , composite material , organic chemistry
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 transition metals (TMs), within the forbidden band of BiOBr, but Sc, Mn and Zn atoms only change the electronic delocalization in the valence band or 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.