Color centers in 2-dimensional hexagonal boron nitride (h-BN) have recently emerged as stable and bright single-photon emitters (SPEs) operating at room temperature. In this study, we combine theory and experiment to show that vacancy-based SPEs selectively form at nano-scale wrinkles in h-BN with its optical dipole preferentially aligned to the wrinkle direction. By using density functional theory calculations, we find that the wrinkle's curvature plays a crucial role in localizing vacancy-based SPE candidates and aligning the defect's symmetry plane to the wrinkle direction. By performing optical measurements on SPEs created in h-BN single-crystal flakes, we experimentally confirm the wrinkle-induced generation of SPEs and their polarization alignment to the wrinkle direction. Our results not only provide a new route to controlling the atomic position

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Hexagonal boron nitride (h-BN) has been recently found to host a variety of quantum point defects, which are promising candidates as single-photon sources for solid-state quantum nanophotonic applications. Most recently, optically addressable spin qubits in h-BN have been the focus of intensive research due to their unique potential in quantum computation, communication, and sensing. However, the number of highsymmetry, high-spin defects that are desirable for developing spin qubits in h-BN is highly limited. Here, we combine density functional theory (DFT) and quantum embedding theories to show that out-of-plane X N Y i dimer defects (X, Y = C, N, P, and Si) form a new class of stable C 3v spin-triplet defects in h-BN. We find that the dimer defects have a robust 3 A 2 ground state and 3 E excited state, both of which are isolated from the h-BN bulk states. We show that 1 E and 1 A shelving states exist and they are positioned between the 3 E and 3 A 2 states for all the dimer defects considered in this study. To support future experimental identification of the X N Y i dimer defects, we provide extensive characterization of the defects in terms of their spin and optical properties. We predict that the zero-phonon line of the spin-triplet X N Y i defects lies in the visible range (800 nm to 500 nm). We compute the zero-field splitting of the dimers' spin to range from 1.79 GHz (Si N P i 0 ) to 29.5 GHz (C N N i 0 ). Our results broaden the scope of high-spin defect candidates that would be useful for the development of spin-based solid-state quantum technologies in twodimensional hexagonal boron nitride.

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