Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 125, Issue 9, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2345062
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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 (similar to 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 similar to 0.5 eV. 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 N-2(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. (c) 2006 American Institute of Physics.
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