Hole-Phonon Relaxation and Photocatalytic Properties of Titanium Dioxide and Zinc Oxide: First-Principles Approach
First-principles calculations for the temporal characteristics of hole-phonon relaxation in the valence band of titanium dioxide and zinc oxide have been performed. A first-principles method for the calculations of the quasistationary distribution function of holes has been developed. The results sh...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2014-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2014/738921 |
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| Summary: | First-principles calculations for the temporal characteristics
of hole-phonon relaxation in the valence band of titanium dioxide
and zinc oxide have been performed. A first-principles method
for the calculations of the quasistationary distribution function
of holes has been developed. The results show that the quasistationary distribution of the holes in TiO2 extends to an energy
level approximately 1 eV below the top of the valence band. This
conclusion in turn helps to elucidate the origin of the spectral
dependence of the photocatalytic activity of TiO2. Analysis of
the analogous data for ZnO shows that in this material spectral
dependence of photocatalytic activity in the oxidative reactions
is unlikely. |
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| ISSN: | 1110-662X 1687-529X |