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