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Theory of the surface effects on the luminescence of the NV(-) defect in nanodiamond
College of Engineering, Mathematics and Physical Sciences, University of Exeter.
College of Engineering, Mathematics and Physical Sciences, University of Exeter.
College of Engineering, Mathematics and Physical Sciences, University of Exeter.
School of Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
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2011 (English)In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 208, no 9, p. 2045-2050Article in journal (Refereed) Published
Abstract [en]

A vacancy with one of the carbon neighbours replaced by a nitrogen atom in diamond (the NV centre) is a defect of particular interest due to its many potential applications. In the negatively charged state, the defect is paramagnetic with spin 1 and under optical excitation it exhibits an intense luminescence with a zero-phonon line at 1.945eV. This fluorescence is found in nanodiamonds even as small as 5nm and an important question is the effect of the surface of the nanodiamond on the optical emission of NV-. Density functional calculations are used in this work to investigate the effect of the bare (001) and (001)-OH diamond surfaces on the electronic structure of NV -. We show that the (001)-OH diamond surface has the minimum interaction with the defect and is the ideal terminating surface of nanodiamonds, while the bare (001) diamond surface has a strong effect on broadening the emission.

Place, publisher, year, edition, pages
2011. Vol. 208, no 9, p. 2045-2050
National Category
Computational Mathematics
Research subject
Scientific Computing
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URN: urn:nbn:se:ltu:diva-11377DOI: 10.1002/pssa.201100013ISI: 000295433600008Local ID: a542023a-a4c8-4859-af10-61cd725353a7OAI: oai:DiVA.org:ltu-11377DiVA, id: diva2:984327
Note
Validerad; 2011; 20110927 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, Sven

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