PLoS ONE (2016-01-01)

TiO2 Band Restructuring by B and P Dopants.

  • Lei Li,
  • Fanling Meng,
  • Xiaoying Hu,
  • Liang Qiao,
  • Chang Q Sun,
  • Hongwei Tian,
  • Weitao Zheng

DOI
https://doi.org/10.1371/journal.pone.0152726
Journal volume & issue
Vol. 11, no. 4
p. e0152726

Abstract

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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.