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

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik -- Annan fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Other Physics Topics (hsv//eng)

Nyckelord

Applied Physics

Tillämpad fysik

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)