Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102346
Title: Structural defects and electronic structure of N-ion implanted TiO 2 : Bulk versus thin film
Authors: Zatsepin, D. A.
Boukhvalov, D. W.
Kurmaev, E. Z.
Zhidkov, I. S.
Gavrilov, N. V.
Korotin, M. A.
Kim, S. S.
Issue Date: 2015
Publisher: Elsevier B.V.
Citation: Structural defects and electronic structure of N-ion implanted TiO 2 : Bulk versus thin film / D. A. Zatsepin, D. W. Boukhvalov, E. Z. Kurmaev, et al. — DOI 10.1016/j.apsusc.2015.07.190 // Applied Surface Science. — 2015. — Vol. 355. — P. 984-988.
Abstract: Systematic investigation of atomic structure of N-ion implanted TiO 2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk samples experiment and theory demonstrate anion N → O substitution. For the thin films case experiments evidence valuable contributions from N 2 and NO molecule-like structures and theoretical modeling reveals a possibility of formation of these species as result of the appearance of interstitial nitrogen defects on the various surfaces of TiO 2 . Energetics of formation of oxygen vacancies and its key role for band gap reduction is also discussed. © 2015 Elsevier B.V. All rights reserved.
Keywords: DENSITY FUNCTIONAL CALCULATIONS
ION IMPLANTATION
X-RAY PHOTOELECTRON SPECTROSCOPY
CALCULATIONS
DENSITY FUNCTIONAL THEORY
ELECTRONIC STRUCTURE
ENERGY GAP
ION IMPLANTATION
IONS
OXYGEN VACANCIES
TITANIUM DIOXIDE
X RAY PHOTOELECTRON SPECTROSCOPY
BAND GAP REDUCTION
BULK CERAMICS
FIRST PRINCIPLES DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS
INTERSTITIAL NITROGEN
ION IMPLANTED
STRUCTURAL DEFECT
THEORETICAL MODELING
XPS MEASUREMENTS
THIN FILMS
URI: http://hdl.handle.net/10995/102346
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84944338899
PURE ID: 554466
a9dcc3b1-c61a-495f-83a4-be09685c4a05
ISSN: 1694332
DOI: 10.1016/j.apsusc.2015.07.190
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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