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Title: Electronic structure of C and N co-doped TiO{sub 2}: A combined hard x-ray photoemission spectroscopy and density functional theory study

We have studied the electronic structure of C and N co-doped TiO{sub 2} using hard x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Our results reveal overlap of the 2p states of O, N, and C in the system which shifts the valence band maximum towards the Fermi level. Combined with optical data we show that co-doping is an effective route for band gap reduction in TiO{sub 2}. Comparison of the measured valence band with theoretical photoemission density of states reveals the possibility of C on Ti and N on O site.
Authors:
 [1] ; ;  [2] ;  [3] ; ;  [4] ;  [5] ;  [1] ;  [6]
  1. Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716 (United States)
  2. Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University, Seoul 120-749 (Korea, Republic of)
  3. (Korea, Republic of)
  4. National Synchrotron Light Source, Brookhaven National Laboratory, Upton, New York 11973 (United States)
  5. National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States)
  6. (United States)
Publication Date:
OSTI Identifier:
22402392
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 22; 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; CARBON; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; DOPED MATERIALS; ELECTRONIC STRUCTURE; FERMI LEVEL; HARD X RADIATION; NITROGEN; OXYGEN; PHOTOELECTRON SPECTROSCOPY; PHOTOEMISSION; TITANIUM; TITANIUM OXIDES