Structural defects and electronic structure of N-ion implanted TiO 2: Bulk versus thin film

D. A. Zatsepin, D. W. Boukhvalov, E. Z. Kurmaev, I. S. Zhidkov, N. V. Gavrilov, M. A. Korotin, S. S. Kim

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)984-988
Number of pages5
JournalApplied Surface Science
Volume355
DOIs
Publication statusPublished - 15 Nov 2015
Externally publishedYes

Keywords

  • Density functional calculations
  • Ion implantation
  • X-ray photoelectron spectroscopy

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