The bulk conversion depth of the NV-center in diamond: computing a charged defect in a neutral slab

The bulk conversion depth of the NV-center in diamond : computing a charged defect in a neutral slab

Pawar, Ravinder (author): Luleå tekniska universitet,Institutionen för teknikvetenskap och matematik

(creator_code:org_t)

2019-05-29
2019
English.
In: New Journal of Physics. - : Institute of Physics (IOP). - 1367-2630. ; 21

Related links:: https://doi.org/10.1...; show more...; https://doi.org/10.1...; https://urn.kb.se/re...; https://doi.org/10.1...; show less...

Abstract Subject headings

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.

By the author/editor: Löfgren, Robin; Pawar, Ravinder; Öberg, Sven; Larsson, Andreas

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Other Physics To ...

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