Bright ab initio photoluminescence of NV+ in diamond
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2021-12-17 |
| Journal | Journal of Applied Physics |
| Authors | Akib Karim, Igor Lyskov, Salvy P. Russo, Alberto Peruzzo |
| Institutions | Centre for Quantum Computation and Communication Technology, RMIT University |
| Citations | 8 |
Abstract
Section titled āAbstractāThe positively charged nitrogen vacancy (NV+) center in diamond has been traditionally treated as a dark state due to the experimental lack of an optical signature. Recent computational studies have shown that it is possible for the NV+ defect to have an excited state transition equivalent to that of the negatively charged (NVā) center, but no photoluminescence (PL) predictions have been reported so far. We report the first ab initio calculation showing that the NV+ center presents quantum emission, with zero phonon line at 765 nm and a non-zero transition dipole moment, approximately one quarter of the transition dipole moment of NVā. We calculate the energy levels of the multielectron states under the time-dependent density functional theory (singlet and triplet E states), and using our recently developed frequency cutoff method, we predict the full PL spectrum. Our results suggest that this state cannot be considered intrinsically ādarkā and charge specific quenching mechanisms should be investigated as the cause of the lack of optical activity in experimental characterizations.