Ab Initio Studies of Fluorine Passivation on the Electronic Structure of the NV Defect in Nanodiamond

H Pinto, DW Palmer, R Jones, JP Goss, PR Briddon and S Öberg
Journal of Nanoscience and Nanotechnology

We have investigated using density functional theory the effect of fluorine termination of a (001) diamond surface on the electronic energy levels of an NV centre buried beneath the surface. We find that, like OH termination, fluorine passivates the surface and reduces the influence of the surface on the electronic properties of the NV centre. The results have significance for the optical properties of NV defects in nanodiamonds.

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