Towards $\text{ab initio}$ identification of paramagnetic substitutional carbon defects in hexagonal boron nitride acting as quantum bits

Abstract

Paramagnetic substitutional carbon (C${}_{\text{B}}$, C${}_{\text{N}}$) defects in hexagonal boron nitride (hBN) are discussed as candidates for quantum bits. Their identification and suitability are approached by means of photoluminescence (PL), charge transitions, electron paramagnetic resonance, and optically detected magnetic resonance (ODMR) spectra. Several clear trends in these are revealed by means of an efficient plane wave periodic supercell \textit{ab initio} density functional theory approach. In particular, this yields insight into the role of the separation between C${}_{\text{B}}$ and C${}_{\text{N}}$. In most of the cases the charge transition between the neutral and a singly charged ground state of a defect is predicted to be experimentally accessible, since the charge transition level (CTL) position lies within the band gap. \textit{A posteriori} charge corrections are also discussed. A near-identification of an experimentally isolated single spin center as the neutral C${}_{\text{B}}$ point defect was found via comparison of results to recently observed PL and ODMR spectra.

arXiv comment13 pages, 13 figures, 8 tables

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• Localized creation of yellow single photon emitting carbon complexes in hexagonal boron nitride
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• Tailoring the Emission Wavelength of Color Centers in Hexagonal Boron Nitride for Quantum Applications
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• Carbon-based single photon emitters in hexagonal boron nitride with triplet ground state
• Large-Scale Statistical Analysis of Defect Emission in hBN: Revealing Spectral Families and Influence of Flakes Morphology
• Manipulating the wavelength of single photons in insulating van der Waals heterostructures: theory and application to bilayer hexagonal boron nitride
• Nuclear spin relaxation in solid state defect quantum bits via electron-phonon coupling in their optical excited state
• $C_2{C}_N$ as a 2 eV Single-Photon Emitter Candidate in Hexagonal Boron Nitride
• A charge transfer mechanism for optically addressable solid-state spin pairs
• CBVB-nH complexes as prevalent defects in metal-organic vapor-phase epitaxy-grown hexagonal boron nitride
• Decoherence of V${}_{\mathrm{B}}^{-}$ spin defects in monoisotopic hexagonal boron nitride
• Generation of phonon quantum states and quantum correlations among single photon emitters in hexagonal boron nitride
• Deterministic fabrication of blue quantum emitters in hexagonal boron nitride
• Multi-wavelength Spin Dynamics of Defects in Hexagonal Boron Nitride