Study of Structural, Electronic and Optical Properties of Tungsten Doped Bismuth Oxychloride by DFT Calculations



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Royal Soc Chemistry


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.


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Bismuth oxychloride, Ligand binding (Biochemistry), Photocatalysis, Trioxido(oxo)tungsten, Semiconductor doping

National Basic Research Program of China (2013CB934800 and 2011CB606401), National Natural Science Foundation of China (51302094 and 51101064).


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Yang, Wenjuan, Yanwei Wen, Rong Chen, Dawen Zeng, et al. 2014. "Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations." Physical Chemistry Chemical Physics 16(39): 21349-21355.