$\text{Ab initio}$ and group theoretical study of properties of the ${\text{C}}_{\text{2}}{\text{C}}_{\text{N}}$ carbon trimer defect in h-BN

Abstract

Hexagonal boron nitride (h-BN) is a promising platform for quantum information processing due to its potential to host optically active defects with attractive optical and spin properties. Recent studies suggest that carbon trimers might be the defect responsible for single-photon emission in the visible spectral range in h-BN. In this theoretical study, we combine group theory together with density functional theory (DFT) calculations to predict the properties of the neutral ${\text{C}}_{\text{2}}{\text{C}}_{\text{N}}$ carbon trimer defect. We find the multi-electron states of this defect along with possible radiative and non-radiative transitions assisted by the spin-orbit and the spin-spin interactions. We also investigate the Hamiltonian for external magnetic field and ground-state hyperfine interactions. Lastly, we use the results of our investigation in a Lindblad master equation model to predict an optically detected magnetic resonance (ODMR) signal and the $g^2(\tau )$ correlation function. Our findings can have important outcomes in quantum information applications such as quantum repeaters used in quantum networks and quantum sensing.

18 pages, 12 figures, 7 tables

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Cited by in corpus (9)

• Multi-species optically addressable spin defects in a van der Waals material
• Symmetric carbon tetramers forming chemically stable spin qubits in hBN
• Bistable carbon-vacancy defects in $h$-BN
• Creation and Microscopic Origins of Single-Photon Emitters in Transition Metal Dichalcogenides and Hexagonal Boron Nitride
• A first-principles calculation of electron-phonon interactions for the ${\text{C}}_2{\text{C}}_{\text{N}}$ and ${\text{V}}_{\text{N}}{\text{N}}_{\text{B}}$ defects in hexagonal boron nitride
• Carbon-based single photon emitters in hexagonal boron nitride with triplet ground state
• First-principles computational methods for quantum defects in two-dimensional materials: A perspective
• A charge transfer mechanism for optically addressable solid-state spin pairs
• Group theoretical and ab-initio description of color center candidates in fluorographene