XPS and DFT study of Sn incorporation into ZnO and TiO2 host matrices by pulsed ion implantation
作者： D. A. Zatsepin , D. W. Boukhvalov , E. Z. Kurmaev , I. S. Zhidkov , S. S. Kim
关键词: Density functional theory 、 Spectroscopy 、 Doping 、 Ion implantation 、 Ion 、 Thin film 、 Titanium dioxide 、 Analytical chemistry 、 X-ray photoelectron spectroscopy 、 Materials science 、 Physical chemistry
摘要: Bulk and thin films ZnO TiO2 samples were doped with Sn by pulsed ion implantation studied means of X-ray photoelectron core-level valence band spectroscopy as well density functional theory calculations for comprehensive study the incorporation Sn. XPS spectral analysis showed that isovalent cation substitution occurs in both zinc oxide (Sn2+ -> Zn2+) titanium dioxide (Sn4+ Ti4+) bulk film morphologies. For films, also led to occupation interstitials ions, which induced clustering substituted embedded atoms; this did not occur ZnO:Sn samples. Density (DFT) formation energies calculated various processes, explaining prevalence substitutional defects matrices. Possible mechanisms reasons observed trends into matrices are discussed.
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