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

Abstract

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.