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Title: Bandgap engineering of Magnéli phase Ti{sub n}O{sub 2n−1}: Electron-hole self-compensation

An electron-hole self-compensation effect is revealed and confirmed in nitrogen doped Magnéli phase Ti{sub n}O{sub 2n−1} (n = 7, 8, and 9) by using hybrid density functional theory calculations. We found that the self-compensation effect between the free electrons in Magnéli phase Ti{sub n}O{sub 2n−1} (n = 7, 8, and 9) and the holes induced by p-type nitrogen doping could not only prevent the recombination of photo-generated electron-hole pairs, but also lead to an effective bandgap reduction. This novel electron-hole self-compensation effect may provide a new approach for bandgap engineering of Magnéli phase metal suboxides.
Authors:
 [1] ;  [2] ; ;  [3] ; ;  [1]
  1. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029 (China)
  2. (China)
  3. State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033 (China)
Publication Date:
OSTI Identifier:
22493493
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONS; ENERGY GAP; HOLES; NITROGEN; NITROGEN DIOXIDE; PHASE STABILITY; PHASE STUDIES; P-TYPE CONDUCTORS; RECOMBINATION; REDUCTION; TITANIUM OXIDES