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Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis

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Abstract

The effect of N doping on the crystal structure, electronic, and optical properties of α-Bi2O3 and β-Bi2O3 has been studied in detail based with first principle calculations. The crystallographic features of Bi2O3 polymorphs are not substantially changed through N doping, whereas charge transfer from Bi to N results in large variations of charge density distribution. N-doped β-Bi2O3 exhibits improved thermal stability due to stronger Bi-N covalent bonds and lower defect formation energy, and the convenient preparative access agrees well with experimental observations. Calculated band structures and optical properties indicate that N doping does not induce major band gap narrowing, but leads to the presence of isolated bands above the VBM induced by N 2p for both α-Bi2O3 and β-Bi2O3 which induce large red-shifts of their visible light absoprtion properties. These isolated bands act as acceptor levels and facilitate electron transition under visible light illumination through introduction of steps between VB and CB, thereby rendering the materials quite promising for photocatalytic applications.

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Acknowledgments

We thank the financial support by the National Natural Science Foundation of China (51102245), Sichuan Youth Science and Technology Foundation (2013JQ0034), the Innovative Research Team of Sichuan Provincial Education Department (2012XJZT002), Scientific Research Staring Project of SWPU (2014QHZ020, 2014PYZ012), and Sichuan Provincial Colleges’ Sate Key Laboratory of Oil and Gas Reservoir Project (x151514kcl17)

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Authors and Affiliations

  1. State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu, 610500, China

    Fang Wang & Ying Zhou

  2. The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, Chengdu, 610500, China

    Fang Wang, Kun Cao, Yi Wu & Ying Zhou

  3. Department of Chemistry, University of Zurich, 8057, Zurich, Switzerland

    Greta R. Patzke

Authors
  1. Fang Wang
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  2. Kun Cao
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  3. Yi Wu
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  4. Greta R. Patzke
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  5. Ying Zhou
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Correspondence to Ying Zhou.

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Wang, F., Cao, K., Wu, Y. et al. Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis. J Mol Model 21, 48 (2015). https://doi.org/10.1007/s00894-015-2596-2

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  • DOI: https://doi.org/10.1007/s00894-015-2596-2

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