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...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2014 |
| País: | España |
| Institución: | Universidad del País Vasco |
| Repositorio: | Addi. Archivo Digital para la Docencia y la Investigación |
| OAI Identifier: | oai:addi.ehu.eus:10810/17775 |
| Acceso en línea: | http://hdl.handle.net/10810/17775 |
| Access Level: | acceso abierto |
| Palabra clave: | transient absorption-spectrocospy electron-transfer reactions gratting technique photon energy ab-initio TIO2 dynamics nanoparticles interfaces metals CHEMISTRY, MULTIDISCIPLINARY RENEWABLE ENERGY, SUSTAINABILITY AND THE ENVIRONMENT PHYSICS, ATOMIC, MOLECULAR AND CHEMICAL MATERIALS SCIENCE |
| Sumario: | 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 1eV 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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