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The diamond NV-center transition energies in the vicinity of an intrinsic stacking fault
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0001-9361-9918
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-0292-1159
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-3455-2877
2022 (English)In: AIP Advances, E-ISSN 2158-3226, Vol. 12, no 3, article id 035009Article in journal (Refereed) Published
Abstract [en]

The negatively charged nitrogen vacancy (NV−) center in a diamond is a nanometer-sized defect with very sensitive properties that can be manipulated, for example, for single-molecule photoluminescence and nuclear magnetic resonance sensing, as a single photon source for quantum cryptography and as a qubit in room temperature quantum computing. To have a minimal perturbation of its properties, it is important to isolate the NV-center from other defects. One type of the extended defects that can be common in diamonds is the intrinsic stacking fault (ISF) associated with dislocations. In this work, we use density functional theory simulations to investigate how the distance between the NV− center and an ISF affects its properties, including the transition energies, spin density, and energy eigenvalues in the Kohn–Sham bandgap. We have found that the NV-center properties are only slightly perturbed when placed in the vicinity of an ISF. Even for an interdistance of only 3.8 Å between the NV-center and the ISF, the decrease in its zero phonon line (ZPL) energy is less than 6.8%. To more significantly perturb the ZPL, the NV-center has to be placed inside the stacking fault glide plane (11.3% decrease). The changes in ZPL are in the majority of cases lower than the bulk value, which can be used to guide experimental observations. We find that the NV-center is only weakly interacting with ISFs, which in addition to a small bulk conversion depth of 5 Å to a diamond surface is important for their technological use.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2022. Vol. 12, no 3, article id 035009
National Category
Metallurgy and Metallic Materials Condensed Matter Physics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-89902DOI: 10.1063/5.0080096ISI: 000772898200003Scopus ID: 2-s2.0-85126222852OAI: oai:DiVA.org:ltu-89902DiVA, id: diva2:1648444
Funder
Swedish Research Council, 621-2012- 3999Carl Tryggers foundation , 13-243Carl Tryggers foundation , 14-269Knut and Alice Wallenberg FoundationThe Kempe Foundations
Note

Validerad;2022;Nivå 2;2022-03-30 (hanlid)

Available from: 2022-03-30 Created: 2022-03-30 Last updated: 2023-09-05Bibliographically approved

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Löfgren, RobinÖberg, SvenLarsson, J. Andreas

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