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XPS and DFT study of Sn incorporation into ZnO and TiO2 host matrices by pulsed ion implantation

Title
XPS and DFT study of Sn incorporation into ZnO and TiO2 host matrices by pulsed ion implantation
Author
Bukhvalov Danil
Keywords
density functional theory; ion implantation; Sn doping; titanium dioxide; X-ray photoelectron spectroscopy; zinc oxide
Issue Date
2015-09
Publisher
WILEY-V C H VERLAG GMBH
Citation
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, v. 252, NO 8, Page. 1890-1896
Abstract
Bulk and thin-film ZnO and TiO2 samples were doped with Sn by pulsed ion implantation and studied by means of X-ray photoelectron core-level and valence-band spectroscopy as well as density functional theory calculations for a comprehensive study of the incorporation of Sn. XPS spectral analysis showed that isovalent Sn cation substitution occurs in both zinc oxide (Sn2+ -> Zn2+) and titanium dioxide (Sn4+ -> Ti4+) for bulk and film morphologies. For TiO2 films, the implantation also led to occupation of interstitials by dopant ions, which induced the clustering of substituted and embedded Sn atoms; this did not occur in ZnO:Sn film samples. Density functional theory (DFT) formation energies were calculated of various incorporation processes, explaining the prevalence of substitutional defects in both matrices. Possible mechanisms and reasons for the observed trends in Sn incorporation into the ZnO and TiO2 matrices are discussed. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
URI
http://onlinelibrary.wiley.com/doi/10.1002/pssb.201552145/fullhttp://hdl.handle.net/20.500.11754/27583
ISSN
0370-1972; 1521-3951
DOI
10.1002/pssb.201552145
Appears in Collections:
COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > CHEMISTRY(화학과) > Articles
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