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Title: Electronic properties of nickel-doped TiO 2 anatase

Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
Grant/Contract Number:
AC02-05CH11231; allocation 86898
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 27; Journal Issue: 13; Related Information: CHORUS Timestamp: 2017-01-26 18:38:28; Journal ID: ISSN 0953-8984
IOP Publishing
Country of Publication:
United Kingdom

Citation Formats

Jensen, Stephanie, and Kilin, Dmitri S. Electronic properties of nickel-doped TiO 2 anatase. United Kingdom: N. p., 2015. Web. doi:10.1088/0953-8984/27/13/134207.
Jensen, Stephanie, & Kilin, Dmitri S. Electronic properties of nickel-doped TiO 2 anatase. United Kingdom. doi:10.1088/0953-8984/27/13/134207.
Jensen, Stephanie, and Kilin, Dmitri S. 2015. "Electronic properties of nickel-doped TiO 2 anatase". United Kingdom. doi:10.1088/0953-8984/27/13/134207.
title = {Electronic properties of nickel-doped TiO 2 anatase},
author = {Jensen, Stephanie and Kilin, Dmitri S.},
abstractNote = {},
doi = {10.1088/0953-8984/27/13/134207},
journal = {Journal of Physics. Condensed Matter},
number = 13,
volume = 27,
place = {United Kingdom},
year = 2015,
month = 3

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1088/0953-8984/27/13/134207

Citation Metrics:
Cited by: 5works
Citation information provided by
Web of Science

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  • We have investigated the electronic structure changes and the origin of the enhanced optical properties of N-doped anatase TiO{sub 2} using first-principles density-functional theory calculations. To determine the band gap variations induced by N-doping, we developed a new approach to locate the effective valence band maximum (VBM) by characterizing the degree of localization of the N-induced states in the band structures of various N-doped TiO{sub 2} systems. Our calculations show that the band gap variations are largely affected by the local bonding structures and doping concentration of the substitutional N atoms. As the N content is up to certain level,more » some local bonding structures can indeed cause band gap reduction due to the formation of band-like delocalized states above the VBM of TiO{sub 2}, while other local bonding configurations may simply form localized impurity states in the band gap. Accordingly, the N-induced localized and delocalized electronic states can exist simultaneously to contribute to the enhanced optical properties of anatase TiO{sub 2}. Our computational approach also provides a new way to investigate the band gap engineering of other wide band gap semiconductor material systems.« less
  • We have investigated the properties of N-doped TiO2 anatase grown by plasma-assisted molecular beam epitaxy on LaAlO3(001) substrates. Phase-pure epitaxial films in which N substitutes for O with no secondary phases formation occur only over a narrow range of fluxes. The N solubility is limited to ~0.2 at. % of the anions and is an order of magnitude lower than that found in N-doped rutile. N substitution for O results in N 2p derived states off the top of the anatase valence band and the associated red shift in the optical bandgap.
  • Insertion of lithium in anatase TiO{sub 2}, giving Li{sub x}TiO{sub 2}, is performed under ultrahigh vacuum (UHV) conditions and studied using synchrotron radiation based electron spectroscopy. Core level photoemission spectra are directly compared to results obtained after electrochemical insertion, illustrating the usefulness of the UHV approach. The growth of a state of mainly Ti 3d character in the band gap is monitored and the amount of charge transferred from Li to the band gap state is quantified. The result that the Ti 3d level is occupied by 0.85{+-}0.10 electronic charge is in good agreement with theoretical predictions. Binding energy shiftsmore » of the core levels suggest that the population of the Ti 3d states does not follow a simple rigid band behavior. It is concluded that the formation of the Li-poor phase (x<2%) is associated with pinning of the Fermi level to the bottom of the conduction band. The Li-poor phase can therefore be envisaged as related to defects. Changes in the valence photoemission spectrum and O 1s x-ray absorption spectrum are interpreted in terms of a decreased O 2p-Ti 3d interaction upon Li insertion. Shifts in the sample work function are finally found to agree reasonably well with the measured cell voltage for electrochemical Li insertion into a nanoporous anatase film.« less