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

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

Pawar, RavinderLuleå tekniska universitet,Institutionen för teknikvetenskap och matematik(Swepub:ltu)ravpaw (författare)
Öberg, SvenLuleå tekniska universitet,Materialvetenskap(Swepub:ltu)oberg (författare)
Larsson, AndreasLuleå tekniska universitet,Materialvetenskap(Swepub:ltu)landar (författare)
Luleå tekniska universitetMaterialvetenskap (creator_code:org_t)

Av författaren/redakt...: Löfgren, Robin; Pawar, Ravinder; Öberg, Sven; Larsson, Andreas

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