dc.contributor.editor | Fernández Sanz, Javier | es |
dc.creator | Nambu, Akira | es |
dc.creator | Graciani Alonso, Jesús | es |
dc.creator | Rodríguez, José A. | es |
dc.creator | Wu, Qin | es |
dc.creator | Fujita, E. | es |
dc.creator | Fernández Sanz, Javier | es |
dc.date.accessioned | 2020-04-28T07:21:07Z | |
dc.date.available | 2020-04-28T07:21:07Z | |
dc.date.issued | 2006-09 | |
dc.identifier.citation | Nambu, A., Graciani Alonso, J., Rodríguez, J.A., Wu, Q., Fujita, E. y Fernández Sanz, J. (2006). N doping of TiO 2(110) Photoemission and density-functional studies. The Journal of Chemical Physics, 125 (9), 094706. | |
dc.identifier.issn | 0021-9606 | es |
dc.identifier.issn | 1089-7690 | es |
dc.identifier.uri | https://hdl.handle.net/11441/95851 | |
dc.description.abstract | The electronic properties of N-doped rutile TiO2(110) have been investigated using synchrotron-based photoemission and density-functional calculations. The doping via N+2 ion bombardment leads to the implantation of N atoms (∼5% saturation concentration) that coexist with O vacancies. Ti 2p core level spectra show the formation of Ti3+ and a second partially reduced Ti species with oxidation states between +4 and +3. The valence region of the TiO2−xNy(110) systems exhibits a broad peak for Ti3+ near the Fermi level and N-induced features above the O 2p valence band that shift the edge up by ∼0.5eV. The magnitude of this shift is consistent with the “redshift” observed in the ultraviolet spectrum of N-doped TiO2. The experimental and theoretical results show the existence of attractive interactions between the dopant and O vacancies. First, the presence of N embedded in the surface layer reduces the formation energy of O vacancies. Second, the existence of O vacancies stabilizes the N impurities with respect to N2(g) formation. When oxygen vacancies and N impurities are together there is an electron transfer from the higher energy 3d band of Ti3+ to the lower energy 2p band of the N2− impurities. | es |
dc.description.sponsorship | Ministerio de Ciencia y Tecnología español MAT2005-01872 | es |
dc.description.sponsorship | Junta de Andalucía FQM-132 | es |
dc.format | application/pdf | es |
dc.format.extent | 9 p. | es |
dc.language.iso | eng | es |
dc.publisher | AIP Publishing | es |
dc.relation.ispartof | The Journal of Chemical Physics, 125 (9), 094706. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | N doping of TiO 2(110) Photoemission and density-functional studies | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | MAT2005-01872 | es |
dc.relation.projectID | FQM-132 | es |
dc.relation.publisherversion | https://aip.scitation.org/doi/10.1063/1.2345062 | es |
dc.identifier.doi | 10.1063/1.2345062 | es |
dc.contributor.group | Universidad de Sevilla. FQM132: Química Teórica | es |
dc.journaltitle | The Journal of Chemical Physics | es |
dc.publication.volumen | 125 | es |
dc.publication.issue | 9 | es |
dc.publication.initialPage | 094706 | es |
dc.contributor.funder | Ministerio de Ciencia y Tecnología (MCYT). España | es |
dc.contributor.funder | Junta de Andalucía | es |