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The Photocatalytic Properties of VZn–N Co-doped ZnO: A First-Principles Investigation

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Abstract

Research work has found that doping or forming defects in semiconductor materials can enhance their catalytic efficiency in the visible light region. Therefore, the first-principles study is used to systematically research the electronic structures and the photocatalytic properties in the visible region of pure ZnO, N–ZnO, VZn–ZnO, and VZn–N–ZnO. The analytical results show that the ZnO is a semiconductor of direct band gap, and its absorption edge is in the ultraviolet region, while N doping, VZn, or both can make the ZnO show light absorption coefficient in the region of visible light, the absorption coefficient of VZn–N–ZnO system in the visible light is the largest, which imply that co-doping of N and VZn is benefit for improving the photocatalytic efficiency of ZnO in the visible range. According to the analysis of the density of states, the visible light absorption is mainly caused by the intra-band transitions of the electrons in O 2p and N 2p.

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Acknowledgements

This work is supported by National Natural Science Foundation of China (21603122, 11804193); The Key Research and Development Project of Shandong Province (S18015Z, 2019GSF111011); The Doctoral Foundation of Shandong Jianzhu University (XNBS1266, XNBS1535, XNBS1538)

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Authors and Affiliations

  1. School of Science, Shandong Jianzhu University, Jinan, 250101, China

    Luyan Li, Qiaoya Lv, Yafang Li, Longlong Li, Yanjie Zhao, Jinhua Mao, Dawei Shao, Ruishan Tan, Shuhua Shi & Ting Chen

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  1. Luyan Li
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  2. Qiaoya Lv
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  3. Yafang Li
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Correspondence to Luyan Li or Ting Chen.

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Li, L., Lv, Q., Li, Y. et al. The Photocatalytic Properties of VZn–N Co-doped ZnO: A First-Principles Investigation. Catal Lett 150, 2792–2797 (2020). https://doi.org/10.1007/s10562-020-03193-0

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