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

TL;DR

This paper introduces an open-source, comprehensive DFT-based database of hBN defects, aiding the identification and study of color centers for quantum technology applications.

Contribution

It provides the first extensive, publicly accessible database of electronic and photophysical properties of hBN defects, facilitating defect identification and research.

Findings

Database includes 468 defect configurations with detailed properties.

Enables matching experimental signatures with theoretical data.

Supports discovery of defects suitable for quantum sensing and memory.

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.