Articles written in Bulletin of Materials Science

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


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      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.

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