Accurate Predictions of the Stark Shifts of Nitrogen-Vacancy Optical Frequencies in Diamond

Accurate prediction of the Stark shift of the optical frequencies of nitrogen-vacancy centers (N<i>V</i>^-) in diamond is generally hindered by uncertainties regarding the background environment. The nitrogen-vacancy center in diamond has, however, proven to be a very useful probe of the electric field within materials, which is important to determine to predict proper operation of semiconductor devices and performance of solid-state single-photon emitters embedded within the semiconductor devices. In this talk, we demonstrate accurate computation of the average electric field measured at the location of N<i>V</i> charged defects in diamond. Far away from the surface, we achieve this result by evaluating the leading-order contribution to the electric field, which comes from the Dirac delta function contribution to the dipole field generated as a result of the presence of the neighboring substutional N (N_C) defects that induce the ionization of the N<i>V</i>^- centers. Our results use density-functional theory (DFT) and the principle of band bending. Our work has the potential to aid both in the prediction of the functioning of semiconductor devices and in the prediction and correction of the spectral diffusion that often plagues the optical frequencies of solid-state single-photon emitters upon repeated photoexcitation measurements.