1. TiO2Band Restructuring by B and P Dopants.
- Author
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Li, Lei, Meng, Fanling, Hu, Xiaoying, Qiao, Liang, Sun, Chang Q, Tian, Hongwei, and Zheng, Weitao
- Subjects
TITANIUM dioxide ,DOPING agents (Chemistry) ,ELECTRONIC structure ,DENSITY functional theory ,CONDUCTION bands - Abstract
An examination of the effect of B- and P-doping and codoping on the electronic structure of anatase TiO
2 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. [ABSTRACT FROM AUTHOR]- Published
- 2016
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