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

      KONG BO AN XINYOU

      Volume 45 Published: 19 March 2022 Article ID 0056

    • Fulltext

       

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      https://www.ias.ac.in/article/fulltext/boms/045/0056

    • Keywords

       

      BiOCl photocatalyst; oxygen vacancy defects V$_O$$^0$ and V$_O$$^{2+}$; electronic structures; optical absorption spectrum; photocatalytic activity.

    • 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 haveshown that the O vacancy defects in BiOCl only could present the neutral (V$_O$$^0$) and +2 charge (V$_O$$^{2+}$) states. In the present study, it is first found and affirmed that the V$_O$$^{2+}$ defect in BiOCl acts as an electron capture centre, and the direct recombination of the photogenerated electron–hole pairs can be effectively inhibited by the V$_O$$^{2+}$ defect. While the V$_O$$^0$ 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 studythus provides a guideline or a reference for the design of highly efficient BiOCl or BiOCl-based photocatalyst with oxygen vacancies.

    • Author Affiliations

       

      KONG BO1 2 AN XINYOU1

      1. School of Physics and Astronomy, China West Normal University, Nanchong 637002, China
      2. School of Physics and Electronic Sciences, Guizhou Education University, Guiyang 550018, China

    • Dates

       
      Published
      19 March 2022
      Manuscript received
      24 July 2021
      Accepted
      23 November 2021
      Final version published online
      19 March 2022

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