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Title: Structural defects induced by Fe-ion implantation in TiO{sub 2}

X-ray photoelectron spectroscopy and resonant x-ray emission spectroscopy measurements of pellet and thin film forms of TiO{sub 2} with implanted Fe ions are presented and discussed. The findings indicate that Fe-implantation in a TiO{sub 2} pellet sample induces heterovalent cation substitution (Fe{sup 2+} → Ti{sup 4+}) beneath the surface region. But in thin film samples, the clustering of Fe atoms is primarily detected. In addition to this, significant amounts of secondary phases of Fe{sup 3+} are detected on the surface of all doped samples due to oxygen exposure. These experimental findings are compared with density functional theory calculations of formation energies for different configurations of structural defects in the implanted TiO{sub 2}:Fe system. According to our calculations, the clustering of Fe-atoms in TiO{sub 2}:Fe thin films can be attributed to the formation of combined substitutional and interstitial defects. Further, the differences due to Fe doping in pellet and thin film samples can ultimately be attributed to different surface to volume ratios.
Authors:
; ; ;  [1] ; ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [7] ;  [2]
  1. Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, Saskatchewan S7N 5E2 (Canada)
  2. Ural Federal University, 19 Mira Str., 620002 Yekaterinburg (Russian Federation)
  3. (Russian Federation)
  4. School of Computational Sciences, Korea Institute for Advanced Study (KIAS) Hoegiro 87, Dongdaemun-Gu, Seoul 130-722 (Korea, Republic of)
  5. School of Materials Science and Engineering, Inha University, Incheon 402-751 (Korea, Republic of)
  6. Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620990 Yekaterinburg (Russian Federation)
  7. Institute of Electrophysics, Russian Academy of Sciences-Ural Division, 620016 Yekaterinburg (Russian Federation)
Publication Date:
OSTI Identifier:
22278101
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CATIONS; COMPARATIVE EVALUATIONS; CRYSTAL DOPING; DENSITY FUNCTIONAL METHOD; EMISSION SPECTROSCOPY; FORMATION HEAT; INTERSTITIALS; ION IMPLANTATION; IRON IONS; SURFACES; THIN FILMS; TITANIUM OXIDES; X-RAY PHOTOELECTRON SPECTROSCOPY