First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride

Abstract

A recent study associate carbon with single photon emitters (SPEs) in hexagonal boron nitride (h-BN). This observation, together with the high mobility of carbon in h-BN suggest the existence of SPEs based on carbon clusters. Here, by means of density-functional theory calculations we studied clusters of substitutional carbon atoms up to tetramers in hexagonal boron nitride. Two different conformations of neutral carbon trimers have zero-point line energies and shifts of the phonon sideband compatible with typical photoluminescence spectra. Moreover, some conformations of two small C clusters next to each other result in photoluminescence spectra similar to those found in experiments. We also showed that vacancies are unable to reproduce the typical features of the phonon sideband observed in most measurements due to the large spectral weight of low-energy breathing modes, ubiquitous in such defects.

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• Photoluminescence spectra of point defects in semiconductors: validation of first principles calculations
• Coherent control of an ultrabright single spin in hexagonal boron nitride at room temperature
• Thermodynamics of carbon point defects in hexagonal boron nitride
• Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
• Localized creation of yellow single photon emitting carbon complexes in hexagonal boron nitride
• Unveiling the Zero-Phonon Line of the Boron Vacancy Center by Cavity Enhanced Emission
• Carbon and vacancy centers in hexagonal boron nitride
• Multi-species optically addressable spin defects in a van der Waals material
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• Organic molecules as origin of visible-range single photon emission from hexagonal boron nitride and mica
• Quantum Optics Applications of Hexagonal Boron Nitride Defects
• The hBN defects database: a theoretical compilation of color centers in hexagonal boron nitride
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• Room-Temperature High-Purity Single Photon Emission from Carbon-Doped Boron Nitride Thin Films
• Comprehensive scheme for identifying defects in solid-state quantum systems
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• Identifying electronic transitions of defects in hexagonal boron nitride for quantum memories
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• Signatures of Non-Markovianity in Cavity-QED with Color Centers in 2D Materials
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• 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
• Properties of quantum emitters in different hBN sample types particularly suited for nanophotonic integration
• 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