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

H Pinto, R Jones, DW Palmer, JP Goss, PR Briddon and S Öberg
Physica Status Solidi A

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.

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