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The bulk conversion depth of the NV-center in diamond: computing a charged defect in a neutral slab
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.
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
2019 (English)In: New Journal of Physics, ISSN 1367-2630, E-ISSN 1367-2630, Vol. 21, article id 053037Article in journal (Refereed) Published
Abstract [en]

The negatively charged nitrogen vacancy (NV-) center in diamond has properties that make it a promising candidate for applications such as a qubit in room temperature quantum computing, single-molecule photoluminescence and NMR sensor, and as a single photon source for quantum cryptography. For many of its uses it is desirable to have the NV-center close to the diamond surface. In this work, we use density functional theory simulations to investigate how the distance of the NV- center to a surface, and its orientation, affect its properties, including the zero-phonon-line. We study the three technologically important surfaces terminated with fluorine, oxygen/hydroxyl and nitrogen. Since the NV-center is charged it requires special measures to simulate within a slab-model. We use the recently proposed charging with a substitutional donor in the diamond lattice resulting in a neutral super-cell, which provides very satisfactory results. We have found that the NV-centers properties converge to bulk values already at 5 angstrom depth.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2019. Vol. 21, article id 053037
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Other Physics Topics
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Applied Physics
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URN: urn:nbn:se:ltu:diva-74898DOI: 10.1088/1367-2630/ab1ec5ISI: 000469973900007Scopus ID: 2-s2.0-85069479116OAI: oai:DiVA.org:ltu-74898DiVA, id: diva2:1329006
Note

Validerad;2019;Nivå 2;2019-06-24 (johcin)

Available from: 2019-06-24 Created: 2019-06-24 Last updated: 2019-08-21Bibliographically approved

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Löfgren, RobinPawar, RavinderÖberg, SvenLarsson, Andreas

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