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http://dspace.utpl.edu.ec/handle/123456789/19297| Title: | Al-bound hole polarons in TiO2 |
| Authors: | Stashans, A. Bermeo, S. |
| Keywords: | Aluminium doping |
| Issue Date: | 18-Sep-2009 |
| Publisher: | Chemical Physics |
| Abstract: | Changes in the structural and electronic properties of TiO2 (anatase and rutile) due to the Al-doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. The formation of hole polarons trapped at oxygen sites near the Al impurity has been discovered and their spatial configuration are discussed. The occurrence of well-localized one-center hole polarons in rutile may influence its photocatalytic activity. Optical absorption energy for this hole center is obtained, 0.4 eV, using the ?SCF approach. © 2009 Elsevier B.V. All rights reserved. |
| URI: | http://dspace.utpl.edu.ec/handle/123456789/19297 |
| ISBN: | 3010104 |
| Other Identifiers: | 10.1016/j.chemphys.2009.08.006 |
| Appears in Collections: | Artículos de revistas Científicas |
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