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arXiv:2609.01812

Tuning Boron-Vacancy Qubit Coherence through Layer Number in hBN

Juan M. Florez, Eric Suárez Morell

cond-mat.mes-hallquant-phSubmitted Sep 1, 2026• Announced Sep 3, 2026
arXivHTMLPDF

Abstract

The negatively charged boron vacancy ($\VB$) in hexagonal boron nitride (\hBN{}) was the first optically addressable spin qubit identified inside a van der Waals crystal, allowing atomically defined placement relative to a target. Its coherence in bulk \hBN{} is limited by the boron nuclei of the layers flanking the defect plane, which a thin flake removes. Here, we use a generalized cluster-correlation expansion with an extended central-spin block to calculate the Hahn-echo coherence time of $\VB$ in h$^{11}$B$^{15}$N as a function of layer number. Our results show that $T_2$ rises from $199\ns$ in the bulk limit to $653\ns$ in a monolayer, a factor of $3.3$ that is already saturated at three layers and that a sublattice decomposition attributes entirely to boron. The enhancement is confined to low field, is insensitive to stacking registry and twist angle, and requires alignment to within about two degrees, an onset we reproduce with no free parameters. Under dynamical decoupling, a $1/e$ threshold returns $206\ns$ for every thickness, but this is a zero of the first-shell modulation rather than a decay: measured without a threshold, the layer contrast survives and reaches a factor of $170$. Layer number thus emerges as a design parameter for $\VB$-based sensing.

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The negatively charged boron vacancy (\VB\VB\VB) in hexagonal boron nitride (\hBN{}) was the first optically addressable spin qubit identified inside a van der Waals crystal, allowing atomically defined placement relative to a target. Its coherence in bulk \hBN{} is limited by the boron nuclei of the layers flanking the defect plane, which a thin flake removes. Here, we use a generalized cluster-correlation expansion with an extended central-spin block to calculate the Hahn-echo coherence time of \VB\VB\VB in h11^{11}11B15^{15}15N as a function of layer number. Our results show that T2T_2T2​ rises from 199\ns199\ns199\ns in the bulk limit to 653\ns653\ns653\ns in a monolayer, a factor of 3.33.33.3 that is already saturated at three layers and that a sublattice decomposition attributes entirely to boron. The enhancement is confined to low field, is insensitive to stacking registry and twist angle, and requires alignment to within about two degrees, an onset we reproduce with no free parameters. Under dynamical decoupling, a 1/e1/e1/e threshold returns 206\ns206\ns206\ns for every thickness, but this is a zero of the first-shell modulation rather than a decay: measured without a threshold, the layer contrast survives and reaches a factor of 170170170. Layer number thus emerges as a design parameter for \VB\VB\VB-based sensing.
Boron nitride is a layered crystal whose properties depend on how its atomic sheets are stacked. Its negatively charged boron vacancy is a well-established magnetic defect that can be prepared and read out optically, but in the common hexagonal form it emits very little light, because the symmetry of the surrounding lattice forbids the relevant optical transition. Here we show, using first-principles calculations, that stacking the sheets in the rhombohedral sequence instead removes this restriction and increases the emitted intensity by one to two orders of magnitude, while the magnetic properties remain comparable or improve. We predict that the resulting emission is bright enough for a single defect to be addressed at room temperature, and that a sharp emission line, absent in the hexagonal form, should appear on cooling. Stacking order therefore acts as a design parameter for tailoring the quantum properties of defects embedded in layered materials.
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.
The negatively charged boron vacancy is an optically addressable spin centre in hexagonal boron nitride (hBN), but bringing two vacancies together introduces electronic interactions absent from the isolated-defect picture. Here we use density-functional theory at total charge q = -2 to show that atomic-scale placement reverses the preferred collinear spin alignment in monolayer hBN. Among seven configurations, the closest pair, separated by 4.3 angstrom, favours parallel alignment by 27.6 meV within the semilocal approximation. Moving one vacancy by a single lattice vector reverses the preference, and a 7.5 angstrom pair favours antiparallel alignment by 50.7 meV. Numerical controls change these two reference splittings by less than 1 meV; hybrid-functional calculations retain their signs while substantially changing their magnitudes. Local distortions connect the antiparallel preference at 7.5 angstrom to changes in vacancy-state hybridization along an intervening atomic chain. The closest pair instead exhibits a contact-localized spin-density contrast and constrained angular energies that depart from the bilinear Heisenberg form. These results identify a placement-sensitive regime of interacting defects and provide a microscopic foundation for investigating coupled spin centres in atomically thin materials.
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.
Negatively charged boron vacancy (VB−\mathrm{V_B^-}VB−​) in hexagonal boron nitride (hBN) is the most extensively studied room-temperature quantum spin system in two-dimensional (2D) materials. Nevertheless, the current effective readout of VB−\mathrm{V_B^-}VB−​ spin states is carried out by systematically optical methods. This limits their exploitation in compact and miniaturized quantum devices, which would otherwise hold substantial promise to address quantum sensing and quantum information tasks. In this study, we demonstrated a photoelectric spin readout technique for VB−\mathrm{V_B^-}VB−​ spins in hBN. The observed photocurrent signals stem from the spin-dependent ionization dynamics of boron vacancies, mediated by spin-dependent non-radiative transitions to a metastable state. We further extend this electrical detection technique to enable the readout of dynamical decoupling sequences, including the Carr-Purcell-Meiboom-Gill (CPMG) protocols, and of nuclear spins via electron-nuclear double resonance. These results provide a pathway toward on-chip integration and real-field exploitation of quantum functionalities based on 2D material platforms.
Optically addressable spins at material surfaces have represented a long-standing ambition in quantum sensing, providing atomic resolution and quantum-limited sensitivity. However, they are constrained by a finite depth at which the quantum spins can be stabilized. Here, we demonstrate a hybrid molecular-2D architecture that realizes quantum spin sensors directly on top of the surface. By anchoring spin-active molecules onto hexagonal boron nitride (hBN), we eliminate the depth of the quantum sensor while also exhibiting robust spin properties from 4~K to room temperature (RT). The Hahn-echo spin coherence time exceeds \(T_2 = 3.4~\upmu\text{s}\) at 4~K, outperforming values in bulk organic crystals and overturning the prevailing expectation that spin inevitably deteriorates upon approaching the surface. By chemically tuning the molecule through deuteration, T2T_2T2​ improves by more than 10-fold, and under dynamic decoupling, coherence is prolonged to the intrinsic lifetime limit, exceeding 300~\(\upmu\text{s}\). Proximal proton spins and the magnetic response of two-dimensional magnets beneath the hBN layer have been detected at RT. These molecular spins form surface quantum sensors with long coherence, optical addressability, and interfacial versatility, enabling a scalable, adaptable architecture beyond what conventional solid-state platforms offer.