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Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7321-8594
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2012 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 37, no 4, 3014-3018 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2012. Vol. 37, no 4, 3014-3018 p.
Keyword [en]
Band gap engineering, Photocatalysis, Anionic doping in BiTaO4
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-93949DOI: 10.1016/j.ijhydene.2011.11.068ISI: 000301615100004Scopus ID: 2-s2.0-84856587728OAI: oai:DiVA.org:kth-93949DiVA: diva2:524576
Funder
Swedish Research Council
Note
QC 20120503Available from: 2012-05-03 Created: 2012-05-03 Last updated: 2017-12-07Bibliographically approved

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Wang, Baochang

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