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Theory of the surface effects on the luminescence of the NV- defect in nanodiamond

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon


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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 1.945 eV. This fluorescence is found in nanodiamonds even as small as 5 nm 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. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Publication metadata

Author(s): Pinto H, Jones R, Palmer DW, Goss JP, Briddon PR, Oberg S

Publication type: Article

Publication status: Published

Journal: Physica Status Solidi A: Applications and Materials Science

Year: 2011

Volume: 208

Issue: 9

Pages: 2045-2050

Print publication date: 17/08/2011

ISSN (print): 1862-6300

ISSN (electronic): 1862-6319

Publisher: Wiley - V C H Verlag GmbH & Co. KGaA


DOI: 10.1002/pssa.201100013


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