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Regulating electronic properties of BiOBr to enhance visible light response via 3d transition metals doping: DFT+U calculations
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  • Meihua Guan,
  • Guangmin Ren,
  • Xiaochao Zhang,
  • Qirui Zhang,
  • Changming Zhang,
  • Rui Li,
  • Caimei Fan
Meihua Guan
Taiyuan University of Technology
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Guangmin Ren
Taiyuan University of Technology
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Xiaochao Zhang
Taiyuan University of Technology
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Qirui Zhang
Taiyuan University of Technology
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Changming Zhang
Taiyuan University of Technology
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Rui Li
Taiyuan University of Technology
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Caimei Fan
Taiyuan University of Technology
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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.

Peer review status:IN REVISION

09 Aug 2020Submitted to International Journal of Quantum Chemistry
10 Aug 2020Submission Checks Completed
10 Aug 2020Assigned to Editor
11 Aug 2020Reviewer(s) Assigned
05 Sep 2020Review(s) Completed, Editorial Evaluation Pending
07 Sep 2020Editorial Decision: Revise Minor
15 Sep 20201st Revision Received
16 Sep 2020Assigned to Editor
16 Sep 2020Submission Checks Completed