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Issue 39, 2014
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Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations

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Abstract

First-principle calculations have been carried out to investigate structural stabilities, electronic structures and optical properties of tungsten doped bismuth oxychloride (BiOCl). The structures of substitutional and interstitial tungsten, and in the form of WO6-ligand-doped BiOCl are examined. The substitutional and interstitial tungsten doping leads to discrete midgap states within the forbidden band gap, which has an adverse effect on the photocatalytic properties. On the other hand, the WO6-ligand-doped BiOCl structure induces a continuum of hybridized states in the forbidden gap, which favors transport of electrons and holes and could result in enhancement of visible light activity. In addition, the band gap of WO6-BiOCl decreases by 0.25 eV with valence band maximum (VBM) shifting upwards compared to that of pure BiOCl. By calculating optical absorption spectra of pure BiOCl and WO6-ligand-doped BiOCl structure, it is found that the absorption peak of the WO6-ligand-doped BiOCl structure has a red shift towards visible light compared with that of pure BiOCl, which agrees well with experimental observations. These results reveal the tungsten doped BiOCl system as a promising material in photocatalytic decomposition of organics and water splitting under sunlight irradiation.

Graphical abstract: Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations

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Publication details

The article was received on 26 Jun 2014, accepted on 22 Aug 2014 and first published on 26 Aug 2014


Article type: Paper
DOI: 10.1039/C4CP02801E
Phys. Chem. Chem. Phys., 2014,16, 21349-21355

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    Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations

    W. Yang, Y. Wen, R. Chen, D. Zeng and B. Shan, Phys. Chem. Chem. Phys., 2014, 16, 21349
    DOI: 10.1039/C4CP02801E

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