study of defect interactions between the negatively charged nitrogen vacancy centre and the carbon self-interstitial in diamond.

Fabrication techniques for nitrogen-vacancy centres in diamond require the creation of Frenkel defects (vacancy-interstitial pairs) the components of which can interact with formed NV centres affecting their photophysical properties. Here we use Density Functional Theory simulations of inter-defect electronic and strain interactions to explore how the NV centre and carbon self-interstitial interact in different configurations. We find that hybridization occurs between the NV centre e-orbitals and the carbon self-interstitial when an interstitial is present on the vacancy side of the NV centre.