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

Journal Article · Mon Dec 01 04:00:00 EST 2014 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4902994· OSTI ID:22402392

Ruzybayev, Inci ^[1]; Baik, Seung Su; Choi, Hyoung Joon ^[2]; Sterbinsky, G. E. ^[3]; Woicik, J. C. ^[4]; Ismat Shah, S. ^[1]

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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. National Synchrotron Light Source, Brookhaven National Laboratory, Upton, New York 11973 (United States)
4. National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States)

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.

• OSTI ID: 22402392
• Journal Information: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 22 Vol. 105; ISSN APPLAB; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

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