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Hexagonal boron nitride (h-BN) has been recently found to host a variety ofquantum point defects, which are promising candidates as single-photon sourcesfor solid-state quantum nanophotonics applications. Most recently, opticallyaddressable spin qubits in h-BN have been the focus of intensive research dueto their unique potential in quantum computing, communication, and sensing.However, the number of high-symmetry high-spin defects that are desirable fordeveloping spin qubits in h-BN is highly limited. Here, we combine densityfunctional theory (DFT) and quantum embedding theories to show thatout-of-plane XY dimer defects (X, Y = C, N, P, Si) form a new class of stableC3v spin-triplet defects in h-BN. We find that the dimer defects have a robust3A2 ground state and 3E excited state, both of which are isolated from the h-BNbulk states. We show that 1E and 1A shelving states exist and they arepositioned between the 3E and 3A2 states for all the dimer defects consideredin this study. To support future experimental identification of the XY dimerdefects, we provide an extensive characterization of the defects in terms oftheir spin and optical properties. We predict that the zero-phonon line of thespin-triplet XY defects lies in the visible range (800 nm - 500 nm). We computethe zero-field splitting of the dimers to range from 1.79 GHz (SiP) to 29.5 GHz(CN). Our results broaden the scope of high-spin defect candidates that wouldbe useful for the development of spin-based solid-state quantum technologies intwo-dimensional hexagonal boron nitride.

First-principles predictions of out-of-plane group IV and V dimers as high-symmetry high-spin defects in hexagonal boron nitride