Band gap and oxygen vacancy diffusion of anatase (101) surface : the effect of strain

Yayun ZHANG, Feng HAO, Chao LIU*, Xi CHEN*

*Corresponding author for this work

Research output: Journal PublicationsJournal Article (refereed)peer-review

6 Citations (Scopus)


The effects of strain on the band gap and oxygen vacancy diffusion are investigated for the anatase (101) surface through density functional theory calculations. The results show that biaxial strain can effectively shift the band edge of the surface; for example, tensile strain gently reduces the band gap. With respect to the subsurface-to-surface diffusion of oxygen vacancy, energy barrier has a significant dependence on strain. As strain increases, it facilitates O-vacancy diffusion at the clean surface but hinders this migration for the reduced surface in the presence of water. Analysis based on the water adsorption energy indicates that the interplay between O-vacancy and water is weakened with increasing strain. © 2016, Springer-Verlag Berlin Heidelberg.
Original languageEnglish
Article number171
JournalTheoretical Chemistry Accounts
Issue number7
Publication statusPublished - 30 Jun 2016
Externally publishedYes


  • Anatase surface
  • Band gap
  • Oxygen vacancy diffusion
  • Strain
  • Water


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