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Issue 2, 2012
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A hybrid density functional study on the electron and hole trap states in anatase titanium dioxide

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Abstract

We present a theoretical study on electron and hole trap states in the bulk and (001) surface of anatase titanium dioxide using screened hybrid density functional calculations. In both the bulk and surface, calculations suggest that the neutral and ionized oxygen vacancies are possible electron traps. The doubly ionized oxygen vacancy is the most stable in the bulk, and is a candidate for a shallow donor in colorless anatase crystals. The hole trap states are localized at oxygen anions in both the bulk and surface. The self-trapped electron centered at a titanium cation cannot be produced in the bulk, but can be formed at the surface. The electron trap level at the surface oxygen vacancy is consistent with observations by photoelectron spectroscopy. The optical absorptions and luminescence in UV-irradiated anatase nanoparticles are found to come from the surface self-trapped hole and the surface oxygen vacancy.

Graphical abstract: A hybrid density functional study on the electron and hole trap states in anatase titanium dioxide

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Article information


Submitted
13 May 2011
Accepted
26 Oct 2011
First published
29 Nov 2011

Phys. Chem. Chem. Phys., 2012,14, 589-598
Article type
Paper

A hybrid density functional study on the electron and hole trap states in anatase titanium dioxide

T. Yamamoto and T. Ohno, Phys. Chem. Chem. Phys., 2012, 14, 589
DOI: 10.1039/C1CP21547G

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