Effects of oxygen vacancy and N-doping on the electronic and photocatalytic properties of Bi{sub 2}MO{sub 6} (M=Mo, W)
- School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Shanda South Road 27, Jinan 250100 (China)
The electronic properties of Bi{sub 2}MO{sub 6} (M=Mo and W) are studied by using the first-principles calculations. It is attributed to its smaller electron effective mass that Bi{sub 2}WO{sub 6} has higher photocatalytic activity than Bi{sub 2}MoO{sub 6}. The oxygen vacancy in Bi{sub 2}MO{sub 6} serves as a trapping center of photogenerated electrons and thus is in favor of the photocatalytic efficiency. Nitrogen-doping induces localized structure distortion and thus improves the separation of photogenerated electron-hole pairs. Moreover, band gaps decrease obviously with doping concentration increasing, therefore the photoabsorption edges will give rise to a redshift in Bi{sub 2}MO{sub 6}. - Graphical abstract: The oxygen vacancy in Bi{sub 2}WO{sub 6} serves as a trapping center of photogenerated electrons. Nitrogen-doping improves the separation of photogenerated electron-hole pairs. Moreover, band gaps decrease obviously with doping concentration increasing. Highlights: Black-Right-Pointing-Pointer The oxygen vacancy may serve as a trapping center of photogenerated electrons and thus promote the photocatalytic efficiency. Black-Right-Pointing-Pointer Nitrogen-doping induces localized structure distortion and thus improves the separation of photogenerated electron-hole pair. Black-Right-Pointing-Pointer The band gap decreases obviously with doping concentration increasing and thus the photoabsorption edges will redshift in Bi{sub 2}MO{sub 6}.
- OSTI ID:
- 22012046
- Journal Information:
- Journal of Solid State Chemistry, Vol. . 187; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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