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A theoretical study of de-charging excitations of the NV-center in diamond involving a nitrogen donor *

MetadataDetails
Publication Date2020-12-01
JournalNew Journal of Physics
AuthorsRobin Lƶfgren, Sven Ɩberg, J. Andreas Larsson
InstitutionsLuleƄ University of Technology
Citations13

Abstract The negatively charged nitrogen vacancy centre in diamond is a promising candidate for future nanoscale quantum applications. For its operation it is important to have control of the centres charge state, and to avoid temporary disappearance of the NV-center’s functionality, termed photo-blinking. In this work, we use density functional theory simulations to investigate excitations that result in loss of an electron from NV āˆ’ to a nearby nitrogen donor (donor-N + ), leading to NV 0 and donor-N 0 charge state, and the corresponding deexcitation. Since these processes involve two different localized defect centres in the diamond lattice (the NV-center and the donor-N) they are non-local excitations. We have studied the de-charging both as a one-photon process and through a sequential two-photon process via the NV-center excited state. We propose de-charging directly from the NV-center to the donor-N as a possible mechanism for photo-blinking of the NV-center that involve an additional electron spin resonance active defect, the donor-N 0 . We have found that the excitation energies are converged when the distance between the two is larger than 10.4 ƅ. We also compute excitations to the conduction band edge from NV āˆ’ (to NV 0 ) and from donor-N 0 (to donor-N + ) using G 0 W 0 + BSE.

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