Hybrid density functional theory description of N- and C-doping of NiO

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dc.contributor.authorNolan, Michael
dc.contributor.authorLong, Rathnait D.
dc.contributor.authorEnglish, N. J.
dc.contributor.authorMooney, D. A.
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2016-07-21T15:40:26Z
dc.date.available2016-07-21T15:40:26Z
dc.date.issued2011-06-10
dc.date.updated2013-10-29T22:14:57Z
dc.description.abstractThe large intrinsic bandgap of NiO hinders its potential application as a photocatalyst under visible-light irradiation. In this study, we have performed first-principles screened exchange hybrid density functional theory with the HSE06 functional calculations of N- and C-doped NiO to investigate the effect of doping on the electronic structure of NiO. C-doping at an oxygen site induces gap states due to the dopant, the positions of which suggest that the top of the valence band is made up primarily of C 2p-derived states with some Ni 3d contributions, and the lowest-energy empty state is in the middle of the gap. This leads to an effective bandgap of 1.7 eV, which is of potential interest for photocatalytic applications. N-doping induces comparatively little dopant-Ni 3d interactions, but results in similar positions of dopant-induced states, i.e., the top of the valence band is made up of dopant 2p states and the lowest unoccupied state is the empty gap state derived from the dopant, leading to bandgap narrowing. With the hybrid density functional theory (DFT) results available, we discuss issues with the DFT corrected for on-site Coulomb description of these systems.en
dc.description.sponsorshipScience Foundation Ireland (Tyndall National Institute National Access Program (NAP) and the Starting Investigator Research Grant program, project “EMOIN” (Grant SFI 09/SIRG/I1620)).en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid224703
dc.identifier.citationNolan, M., Long, R., English, N. J., Mooney, D. A. (2011) 'Hybrid density functional theory description of N- and C-doping of NiO', Journal of Chemical Physics, 134, 224703. http://dx.doi.org/10.1063/1.3596949en
dc.identifier.doi10.1063/1.3596949
dc.identifier.endpage224703 (9)en
dc.identifier.journaltitleJournal of Chemical Physicsen
dc.identifier.startpage224703 (1)en
dc.identifier.urihttps://hdl.handle.net/10468/2919
dc.identifier.volume134en
dc.language.isoenen
dc.publisherAIP Publishingen
dc.rights© 2011, AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in M. Nolan et al. J. Chem. Phys. 134, 224703 (2011) and may be found at http://dx.doi.org/10.1063/1.3596949en
dc.subjectDopingen
dc.subjectNickelen
dc.subjectBand gapen
dc.subjectDensity functional theoryen
dc.subjectMagnetic momentsen
dc.subjectVisible light irradiationen
dc.subjectSolid state chemistryen
dc.subjectPhotocatalysisen
dc.subjectNitrogenen
dc.subjectAbsorptionen
dc.titleHybrid density functional theory description of N- and C-doping of NiOen
dc.typeArticle (peer-reviewed)en
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