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Effect of the O vacancy defects on the electronic structure and absorption spectra of BiOCl photocatalyst

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Abstract

In this study, the effects of the O vacancy defects with different charge states on the electronic structure and absorption spectra of bulk BiOCl are investigated using hybrid functional calculations. The previous calculations have shown that the O vacancy defects in BiOCl only could present the neutral (VO0) and +2 charge (VO2+) states. In the present study, it is first found and affirmed that the VO2+ defect in BiOCl acts as an electron capture centre, and the direct recombination of the photogenerated electron–hole pairs can be effectively inhibited by the VO2+ defect. While the VO0 defect acts as a recombination centre of the photogenerated carriers, it also induces a strong absorption peak around 500 nm in BiOCl. Moreover, the absorption strengthens with increasing O vacancy concentration. Therefore, it is suggested that BiOCl could present more significant photocatalytic activity via controlling and optimizing the concentration ratio of oxygen vacancies in 0 and +2 charge states. With an optimized concentration ratio, the photocatalytic activity of BiOCl should increase with increasing total O vacancy concentration in a larger concentration range. Our study thus provides a guideline or a reference for the design of highly efficient BiOCl or BiOCl-based photocatalyst with oxygen vacancies.

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Acknowledgements

This study was supported by the Doctor Research Fund of China West Normal University (Grants No. 412773) as well as the NSFC under Grant No. 11464005.

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Authors and Affiliations

  1. School of Physics and Astronomy, China West Normal University, Nanchong, 637002, China

    Kong Bo & An Xinyou

  2. School of Physics and Electronic Sciences, Guizhou Education University, Guiyang, 550018, China

    Kong Bo

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  1. Kong Bo
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  2. An Xinyou
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Correspondence to Kong Bo.

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Bo, K., Xinyou, A. Effect of the O vacancy defects on the electronic structure and absorption spectra of BiOCl photocatalyst. Bull Mater Sci 45, 56 (2022). https://doi.org/10.1007/s12034-021-02643-8

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  • DOI: https://doi.org/10.1007/s12034-021-02643-8

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