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Characterization of silicon thin overlayers on rutile TiO2 (110)-(1x1)

AutorAbad, José; González, Carlos ; Andrés, Pedro L. de ; Román García, Elisa Leonor
Palabras claverutile
titanium dioxide
(110)-1x1
silicon oxide
surface oxidation
x-ray photoelectron spectroscopy (XPS)
ultraviolet photoelectron spectroscopy (UPS)
Auger electron spectroscopy (AES)
density functional theory (DFT)
Fecha de publicaciónoct-2010
EditorAmerican Physical Society
CitaciónPhys. Rev. B 82 165420 (2010)
ResumenSilicon thin films for coverages ($\theta$) between 0.3 and 3 monolayers have been grown on rutile \ce{TiO2}(110)-(1x1) at room temperature and studied by x-ray and ultra-violet photoelectron spectroscopies, Auger electron spectroscopy, and low energy electron diffraction (LEED). A clear evidence of a strong \ce{Si}/\ce{TiO2} interaction consistent with the high affinity of O for Si has been found. The Ti cations on the substrate are reduced, while the Si film is oxidized, yielding \ce{SiO2} and a mixture of silicon suboxides. Neutral Si atoms are observed at a coverage of 3 monolayers. At the interface region we observe the formation of cross-linking Ti-O-Si bonds. The thin Si overlayer strongly attenuates the $(1 \times 1)$ LEED pattern from the substrate. Finally, thermal annealing results in the improvement of the \ce{SiO2} stoichiometry, but the surface order is not recovered. Using ab-initio density functional theory we have obtained optimum geometrical configurations and corresponding density of states for $\frac{1}{3} \le \theta \le 1$ monolayers of Si adsorbed on the $1 \times 1$ two-dimensional unit cell.
Versión del editor10.1103/PhysRevB.82.165420
URIhttp://hdl.handle.net/10261/36598
DOI10.1103/PhysRevB.82.165420
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