期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 37, 期 4, 页码 3014-3018出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2011.11.068
关键词
Band gap engineering; Photocatalysis; Anionic doping in BiTaO4
资金
- Swedish Research Council (VR and FORMAS)
- Brazilian agency CNPq
- Brazilian agency FAPESB/Bahia
- Higher Education Commission (HEC) of Pakistan
- Chinese Scholarship Council (CSC)
- National Research Foundation (NRF)
- Korea government (MEST)
We have shown the effect of mono and co-doping of non-metallic anion atoms on the electronic structure in BiTaO4 using the first-principles method. It can improve the photocatalytic efficiency for hydrogen production in the presence of visible sunlight. It is found that the band gap of BiTaO4 has been reduced significantly up to 54% with different nonmetallic doping. Electronic structure analysis shows that the doping of nitrogen is able to reduce the band gap of BiTaO4 due to the impurity N 2p state at the upper edge of the valence band. In case of C or C-S doped BiTaO4, double occupied (filled) states have been observed deep inside the band gap of BiTaO4. The large reduction of band gap has been achieved, which increases the visible light absorption. These results indicate that the doping of non-metallic element in BiTaO4 is a promising candidate for the photocatalyst due to its reasonable band gap. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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