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The bulk conversion depth of the NV-center in diamond: computing a charged defect in a neutral slab
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.ORCID-id: 0000-0001-9361-9918
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik.
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.ORCID-id: 0000-0002-0292-1159
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.ORCID-id: 0000-0003-3455-2877
2019 (engelsk)Inngår i: New Journal of Physics, ISSN 1367-2630, E-ISSN 1367-2630, Vol. 21, artikkel-id 053037Artikkel i tidsskrift (Fagfellevurdert) 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.

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Institute of Physics Publishing (IOPP), 2019. Vol. 21, artikkel-id 053037
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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
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Validerad;2019;Nivå 2;2019-06-24 (johcin)

Tilgjengelig fra: 2019-06-24 Laget: 2019-06-24 Sist oppdatert: 2019-08-21bibliografisk kontrollert

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