The hBN defects database: a theoretical compilation of color centers in hexagonal boron nitride

Abstract

Color centers in hexagonal boron nitride (hBN) have become an intensively researched system due to their potential applications in quantum technologies. There has been a large variety of defects being fabricated, yet, for many of them, the atomic origin remains unclear. The direct imaging of the defect is technically very challenging, in particular since, in a diffraction-limited spot, there are many defects and then one has to identify the one that is optically active. Another approach is to compare the photophysical properties with theoretical simulations and identify which defect has a matching signature. It has been shown that a single property for this is insufficient and causes misassignments. Here, we publish a density functional theory (DFT)-based searchable online database covering the electronic structure of hBN defects (257 triplet and 211 singlet configurations), as well as their photophysical fingerprint (excited state lifetime, quantum efficiency, transition dipole moment and orientation, polarization visibility, and many more). All data is open-source and publicly accessible at https://h-bn.info and can be downloaded. It is possible to enter the experimentally observed defect signature and the database will output possible candidates which can be narrowed down by entering as many observed properties as possible. The database will be continuously updated with more defects and new photophysical properties (which can also be specifically requested by any users). The database therefore allows one to reliably identify defects but also investigate which defects might be promising for magnetic field sensing or quantum memory applications.

12 pages, 5 figures

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• Quantum Optics Applications of Hexagonal Boron Nitride Defects
• Creation and Microscopic Origins of Single-Photon Emitters in Transition Metal Dichalcogenides and Hexagonal Boron Nitride
• The effect of electron-phonon interactions on the spectral properties of single defects in hexagonal boron nitride
• Advancing the hBN Defects Database through Photophysical Characterization of Bulk hBN
• Reproducible generation of green-emitting color centers in hBN using oxygen annealing
• QuaNTUM: A Modular Quantum Communication Testbed for Scalable Fiber and Satellite Integration
• Secure Quantum Key Distribution Using a Room-Temperature Quantum Emitter
• Temperature-Dependent Emission Spectroscopy of Quantum Emitters in Hexagonal Boron Nitride
• Insights into the Nature of Quantum Emitters in Electron-Irradiated hexagonal Boron Nitride
• Single photon emitters in hBN: Limitations of atomic resolution imaging and potential sources of error
• Nuclear Spin-Mediated Relaxation Mechanisms of the V${}_B^{-}$ Center in hBN