Journal
NANOSCALE
Volume 9, Issue 36, Pages 13575-13582Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7nr04270a
Keywords
-
Categories
Funding
- Australian Government through the Australian Research Council [ARC DP16010130]
- Australian Government
- Pawsey Supercomputing Centre
- Government of Western Australia
- Australian Research Council [DP140102721, DE130100592]
- Asian Office of Aerospace Research and Development [FA2386-15-1-4044]
Ask authors/readers for more resources
Hexagonal boron nitride (hBN) has recently emerged as a fascinating platform for room-temperature quantum photonics due to the discovery of robust visible light single-photon emitters. In order to utilize these emitters, it is necessary to have a clear understanding of their atomic structure and the associated excitation processes that give rise to this single photon emission. Here, we performed density-functional theory (DFT) and constrained DFT calculations for a range of hBN point defects in order to identify potential emission candidates. By applying a number of criteria on the electronic structure of the ground state and the atomic structure of the excited states of the considered defects, and then calculating the Huang-Rhys (HR) factor, we found that the CBVN defect, in which a carbon atom substitutes a boron atom and the opposite nitrogen atom is removed, is a potential emission source with a HR factor of 1.66, in good agreement with the experimental HR factor. We calculated the photoluminescence (PL) line shape for this defect and found that it reproduces a number of key features in the experimental PL lineshape.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available