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Issue 31, 2017
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Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations

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Abstract

Bismuth oxyhalides (BiOX, X = Cl, Br, and I) are a new family of promising photocatalysts. BiOCl and BiOBr possess large band gaps and weak absorption in visible light regions, which limit their applications. Although the band gap of BiOI is suitable to absorb most of the visible light, its redox capability is very weak. In this work, the doping and strain effects on the electronic structures and optical properties of BiOCl are explored using first principle calculations. The results show that doping in BiOCl, especially co-doping of Sb and I atoms, can obviously decrease the band gaps along with enhancing the optical absorption coefficients of 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 strain. This work offers potential strategies to enhance BiOCl absorption coefficients in the visible light region and its photocatalyst activity.

Graphical abstract: Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations

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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., 2017,19, 20968-20973
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    Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations

    L. Zhang, Z. Tang, W. Lau, W. Yin, S. Hu and L. Liu, Phys. Chem. Chem. Phys., 2017, 19, 20968
    DOI: 10.1039/C7CP03276E

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