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arXiv:2608.20833

Coherence-Based Identification of Carbon-Based Spin Qubits in Hexagonal Boron Nitride from First Principles

Hyeonsu Kim, Jaewook Lee, Huijin Park, Hosung Seo

quant-phcond-mat.mes-hallSubmitted Aug 21, 2026• Announced Aug 24, 2026
arXivHTMLPDF

Abstract

Carbon-related defects in hexagonal boron nitride are promising room-temperature single-spin qubits and quantum sensors, but their atomic structures remain largely unidentified. Here we show, using first-principles calculations of electron-spin decoherence, that the atomic structure of each defect is imprinted in its spin coherence. Mapping the Hahn-echo dynamics of seven candidate carbon defects across magnetic field and four isotope-engineered nuclear-spin baths, we find that electron-spin-echo envelope modulation emerges at defect-specific magnetic fields, at which the nearest-neighbor nuclear spins satisfy a cancellation condition set by their hyperfine and quadrupole couplings. Both the fields and the modulation frequencies follow from an analytical model using computed hyperfine and quadrupole tensors alone, and they shift or vanish upon isotope substitution. At low fields, the field dependence of the coherence time separates the defects into two classes according to the sublattice occupied by carbon. These decoherence fingerprints, directly testable in isotope-engineered samples, establish a structural identification route complementary to optical spectroscopy.

Comments
23 pages, 7 figures; includes Supplementary Information (20 pages, 13 figures, 14 tables)

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Carbon-related defects in hexagonal boron nitride are promising room-temperature single-spin qubits and quantum sensors, but their atomic structures remain largely unidentified. Here we show, using first-principles calculations of electron-spin decoherence, that the atomic structure of each defect is imprinted in its spin coherence. Mapping the Hahn-echo dynamics of seven candidate carbon defects across magnetic field and four isotope-engineered nuclear-spin baths, we find that electron-spin-echo envelope modulation emerges at defect-specific magnetic fields, at which the nearest-neighbor nuclear spins satisfy a cancellation condition set by their hyperfine and quadrupole couplings. Both the fields and the modulation frequencies follow from an analytical model using computed hyperfine and quadrupole tensors alone, and they shift or vanish upon isotope substitution. At low fields, the field dependence of the coherence time separates the defects into two classes according to the sublattice occupied by carbon. These decoherence fingerprints, directly testable in isotope-engineered samples, establish a structural identification route complementary to optical spectroscopy.
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Fluorescent spin qubits are central building blocks of quantum technologies. Placing these qubits at surfaces maximizes coupling to nearby spins and fields, enabling nanoscale sensing and facilitating integration with photonic and superconducting devices. However, reducing the dimensions or size of established qubit systems without sacrificing the qubit performance or degrading the coherence lifetime remains challenging. Here, we introduce a surface molecular qubit formed by pentacene molecules scaffolded on a two-dimensional (2D) material, hexagonal boron nitride (hBN). The qubit exhibits stable fluorescence and optically detected magnetic resonance (ODMR) from cryogenic to ambient conditions. With fully deuterated pentacene, the Hahn-echo coherence reaches 22 μμμs and further extends to 214 μμμs under dynamical decoupling, outperforming state-of-the-art shallow NV centers in diamond, despite being positioned directly on the surface. We map the local spin environment, resolving couplings to nearby nuclear and electron spins that can serve as auxiliary quantum resources. This platform combines true surface integration, long qubit coherence, and scalable fabrication, opening routes to quantum sensing, quantum simulation, and hybrid quantum devices. It also paves the way for a broader family of 2D material-supported molecular qubits.
Negatively charged boron vacancies (VB−_{\text{B}}^{-}B−​) in hexagonal boron nitride (hBN) comprise a promising quantum sensing platform, optically addressable at room temperature and transferrable onto samples. However, broad hyperfine-split spin transitions of the ensemble pose challenges for quantum sensing with conventional resonant excitation due to limited spectral coverage. While isotopically enriched hBN using 10^{10}10B and 15^{15}15N isotopes (h10^{10}10B15^{15}15N) exhibits sharper spectral features, significant inhomogeneous broadening persists. We demonstrate that, implemented via frequency modulation on an FPGA, a frequency-ramped microwave pulse achieves around 4-fold greater ∣0⟩→∣−1⟩|0\rangle\rightarrow|-1\rangle∣0⟩→∣−1⟩ spin-state population transfer and thus contrast than resonant microwave excitation and thus 16-fold shorter measurement time for spin relaxation based quantum sensing. Quantum dynamics simulations reveal that an effective two-state Landau-Zener model captures the complex relationship between population inversion and pulse length with relaxations incorporated. Our approach is robust and valuable for quantum relaxometry with spin defects in hBN in noisy environments.
Entanglement is central to quantum science and technology. Atomic defects in two-dimensional (2D) van der Waals (vdW) materials offer exciting prospects for quantum sensing, with spatial resolution reaching 1 nm demonstrated using scanning probe techniques. However, entangling qubits in vdW materials remains elusive. Here we report room-temperature quantum entanglement between an optically addressable electron spin and a strongly coupled 13^{13}13C nuclear spin in hexagonal boron nitride (hBN). We extend the electron spin coherence to 38 μμμs with dynamical decoupling, and create maximally entangled Bell states with a fidelity up to 0.89. We further use the nuclear spin as a long-lived quantum memory to enhance AC magnetic field sensing via correlation spectroscopy. These results establish entangled spin qubits in hBN as a robust platform for advanced quantum technologies based on 2D materials.