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- Publisher Website: 10.1371/journal.pone.0152726
- Scopus: eid_2-s2.0-84963563046
- PMID: 27054763
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Article: TiO2 Band restructuring by B and P dopants
Title | TiO<inf>2</inf>Band restructuring by B and P dopants |
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Authors | |
Issue Date | 2016 |
Citation | PLoS ONE, 2016, v. 11, n. 4, article no. e0152726 How to Cite? |
Abstract | An examination of the effect of B- And P-doping and codoping on the electronic structure of anatase TiO2 by performing density functional theory calculations revealed the following: (i) B- or P-doping effects are similar to atomic undercoordination effects on local bond relaxation and core electron entrapment; (ii) the locally entrapped charge adds impurity levels within the band gap that could enhance the utilization of TiO2 to absorb visible light and prolong the carrier lifetime; (iii) the core electron entrapment polarizes nonbonding electrons in the upper edges of the valence and conduction bands, which reduces not only the work function but also the band gap; and (iv) work function reduction enhances the reactivity of the carriers and band gap reduction promotes visible-light absorption. These observations may shed light on effective catalyst design and synthesis. |
Persistent Identifier | http://hdl.handle.net/10722/335790 |
DC Field | Value | Language |
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dc.contributor.author | Li, Lei | - |
dc.contributor.author | Meng, Fanling | - |
dc.contributor.author | Hu, Xiaoying | - |
dc.contributor.author | Qiao, Liang | - |
dc.contributor.author | Sun, Chang Q. | - |
dc.contributor.author | Tian, Hongwei | - |
dc.contributor.author | Zheng, Weitao | - |
dc.date.accessioned | 2023-12-28T08:48:46Z | - |
dc.date.available | 2023-12-28T08:48:46Z | - |
dc.date.issued | 2016 | - |
dc.identifier.citation | PLoS ONE, 2016, v. 11, n. 4, article no. e0152726 | - |
dc.identifier.uri | http://hdl.handle.net/10722/335790 | - |
dc.description.abstract | An examination of the effect of B- And P-doping and codoping on the electronic structure of anatase TiO2 by performing density functional theory calculations revealed the following: (i) B- or P-doping effects are similar to atomic undercoordination effects on local bond relaxation and core electron entrapment; (ii) the locally entrapped charge adds impurity levels within the band gap that could enhance the utilization of TiO2 to absorb visible light and prolong the carrier lifetime; (iii) the core electron entrapment polarizes nonbonding electrons in the upper edges of the valence and conduction bands, which reduces not only the work function but also the band gap; and (iv) work function reduction enhances the reactivity of the carriers and band gap reduction promotes visible-light absorption. These observations may shed light on effective catalyst design and synthesis. | - |
dc.language | eng | - |
dc.relation.ispartof | PLoS ONE | - |
dc.title | TiO<inf>2</inf>Band restructuring by B and P dopants | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1371/journal.pone.0152726 | - |
dc.identifier.pmid | 27054763 | - |
dc.identifier.scopus | eid_2-s2.0-84963563046 | - |
dc.identifier.volume | 11 | - |
dc.identifier.issue | 4 | - |
dc.identifier.spage | article no. e0152726 | - |
dc.identifier.epage | article no. e0152726 | - |
dc.identifier.eissn | 1932-6203 | - |