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Tuning band gaps and optical absorption of BiOCl through doping and strain:Insight form DFT calculations

Abstract

Bismuth oxyhalides (BiOX, X= Cl, Br, I) are a new family of promising photocatalysts. The BiOCl and BiOBr possess the large band gaps and weak absorption in the visible light regions, which limits their applications. Though the band gap of BiOI is proper to adsorb most of visible lights, its redox capability is very weak. In this work, the doping and strain effects on electronic structures and optical properties of BiOCl are explored by first principle calculations. The results show that doping in BiOCl, especially co-doping of Sb and I atoms, can obviously decrease band gaps along with enhancing the optical absorption coefficients of the pristine BiOCl because of the electronegativity difference between Sb/I atoms and Bi/Cl atoms. Meanwhile the band gap of BiOCl can be tuned under the strain. This work offers the potential strategies to enhance BiOCl absorption coefficients in visible light region and their photocatalyst activity.

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Publication details

The article was received on 17 May 2017, accepted on 03 Jul 2017 and first published on 03 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP03276E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Tuning band gaps and optical absorption of BiOCl through doping and strain:Insight form DFT calculations

    L. Zhang, Z. Tang, L. Lau, W. Yin, S. Hu and L. Liu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP03276E

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