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Title: TiO₂ band restructuring by B and P dopants
Authors: Sun, Chang Qing
Li, Lei
Meng, Fanling
Hu, Xiaoying
Qiao, Liang
Tian, Hongwei
Zheng, Weitao
Keywords: Titanium Dioxide
DRNTU::Engineering::Electrical and electronic engineering
Chemical Reaction
Issue Date: 2016
Source: 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
Series/Report no.: PLOS ONE
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.
DOI: 10.1371/journal.pone.0152726
Rights: © 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.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:EEE Journal Articles

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