Article
N doping of TiO 2(110) Photoemission and density-functional studies
Author/s | Nambu, Akira
Graciani Alonso, Jesús Rodríguez, José A. Wu, Qin Fujita, E. Fernández Sanz, Javier |
Editor | Fernández Sanz, Javier |
Department | Universidad de Sevilla. Departamento de Química Física |
Publication Date | 2006-09 |
Deposit Date | 2020-04-28 |
Published in |
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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 ... 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. |
Funding agencies | Ministerio de Ciencia y Tecnología (MCYT). España Junta de Andalucía |
Project ID. | MAT2005-01872
FQM-132 |
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. |
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