
Abstract 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 Å depth.
spin density, electron donor nitrogen, Science, Physics, QC1-999, diamond NV-center, charged defects in neutral slabs, Q, bulk conversion depth, zero-phonon line
spin density, electron donor nitrogen, Science, Physics, QC1-999, diamond NV-center, charged defects in neutral slabs, Q, bulk conversion depth, zero-phonon line
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