Understanding the Effects of Point Defects on the Electronic Properties of Titania Nanoparticles: An Ab Initio Study

作者：Chibisov A N^*

来源：Spectroscopy Letters, 2015, 48(9): 691-694.

DOI：10.1080/00387010.2014.969438

• density functional theory
• optical transition
• surface
• titanium dioxide

First-principles calculations are used to study the electronic structure of the TiO2(101) surface. The effect of oxygen vacancies and interstitial titanium ions on the electronic structure is investigated, and models for optical single-electron charge transfer transitions in the structure are proposed. We found that the addition of an uncharged oxygen vacancy leads to a shift of the total density of states toward lower energy, and the bandgap increases. Therefore, interstitial titanium ion incorporation induces donor states above the valence band and increases the bandgap. These results can be used to explain the observed blueshift in nanoscale TiO2.</IN

• 出版日期2015