The hBN Defects Database: A Theoretical Compilation of Color Centers in Hexagonal Boron Nitride
Year: 2024
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide 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-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.
Authors: Chanaprom Cholsuk, Ashkan Zand, Aslı Çakan, Tobias Vogl
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Funders: Bundesministerium für Wirtschaft und Klimaschutz, Friedrich-Schiller-Universität Jena, Deutsche Forschungsgemeinschaft, Bundesministerium für Bildung und Forschung, Bayerisches Staatsministerium für Bildung und Kultus, Wissenschaft und Kunst, Bayerische Staatsministerium für Wirtschaft, Landesentwicklung und Energie, Gauss Centre for Supercomputing, Leibniz-Gemeinschaft, Leibniz-Rechenzentrum
Awards: G1004821172, G1768993395, G2328911333, G2345816652, G3693756689, G4503563234, G4710139657, G518357113, G5682148620, G583870457, G6701762819, Raumtemperatur Quantenlichtquellen basierend auf zweidimensionalem hexagonalem Bornitrid für Quantenkommunikation bei Tageslicht (DAYLIGHT QUANTA), G8675856493, EXC 2111: Munich Center for Quantum Science and Technology (MCQST), G989070686
OpenAlex ID: W4398230732