TiO₂ band restructuring by B and P dopants
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...
| Main Authors: | , , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2018
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| Online Access: | https://hdl.handle.net/10356/88320 http://hdl.handle.net/10220/46911 |
| _version_ | 1826115811452911616 |
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| author | Sun, Chang Qing Li, Lei Meng, Fanling Hu, Xiaoying Qiao, Liang Tian, Hongwei Zheng, Weitao |
| author2 | Lisesivdin, Sefer Bora |
| author_facet | Lisesivdin, Sefer Bora Sun, Chang Qing Li, Lei Meng, Fanling Hu, Xiaoying Qiao, Liang Tian, Hongwei Zheng, Weitao |
| author_sort | Sun, Chang Qing |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T04:01:16Z |
| format | Journal Article |
| id | ntu-10356/88320 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T04:01:16Z |
| publishDate | 2018 |
| record_format | dspace |
| spelling | ntu-10356/883202022-02-16T16:26:14Z TiO₂ band restructuring by B and P dopants Sun, Chang Qing Li, Lei Meng, Fanling Hu, Xiaoying Qiao, Liang Tian, Hongwei Zheng, Weitao Lisesivdin, Sefer Bora School of Electrical and Electronic Engineering Titanium Dioxide DRNTU::Engineering::Electrical and electronic engineering Chemical Reaction 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. Published version 2018-12-11T08:52:16Z 2019-12-06T17:00:39Z 2018-12-11T08:52:16Z 2019-12-06T17:00:39Z 2016 Journal Article Li, L., Meng, F., Hu, X., Qiao, L., Sun, C. Q., Tian, H., & Zheng, W. (2016). TiO2 band restructuring by B and P dopants. PLOS ONE, 11(4), e0152726-. doi:10.1371/journal.pone.0152726 https://hdl.handle.net/10356/88320 http://hdl.handle.net/10220/46911 10.1371/journal.pone.0152726 27054763 en PLOS ONE © 2016 Li et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. 14 p. application/pdf |
| spellingShingle | Titanium Dioxide DRNTU::Engineering::Electrical and electronic engineering Chemical Reaction Sun, Chang Qing Li, Lei Meng, Fanling Hu, Xiaoying Qiao, Liang Tian, Hongwei Zheng, Weitao TiO₂ band restructuring by B and P dopants |
| title | TiO₂ band restructuring by B and P dopants |
| title_full | TiO₂ band restructuring by B and P dopants |
| title_fullStr | TiO₂ band restructuring by B and P dopants |
| title_full_unstemmed | TiO₂ band restructuring by B and P dopants |
| title_short | TiO₂ band restructuring by B and P dopants |
| title_sort | tio₂ band restructuring by b and p dopants |
| topic | Titanium Dioxide DRNTU::Engineering::Electrical and electronic engineering Chemical Reaction |
| url | https://hdl.handle.net/10356/88320 http://hdl.handle.net/10220/46911 |
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