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Published in

American Institute of Physics, Journal of Applied Physics, 23(130), 2021

DOI: 10.1063/5.0068470

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Bright ab initio photoluminescence of NV+ in diamond

Journal article published in 2021 by Akib Karim ORCID, Igor Lyskov ORCID, Salvy P. Russo ORCID, Alberto Peruzzo ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The 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 (NV−) 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 NV−. 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 “dark” and charge specific quenching mechanisms should be investigated as the cause of the lack of optical activity in experimental characterizations.