First-principles investigation of quantum emission from hBN defects

Abbas, S, Ali, S, Fronzi, M, Kianinia, M, Trong Tran, T, Stampfl, C, Aharonovich, I, Toth, M and Ford, M 2017, 'First-principles investigation of quantum emission from hBN defects', Nanoscale, vol. 9, no. 36, pp. 13575-13582.


Document type: Journal Article
Collection: Journal Articles

Title First-principles investigation of quantum emission from hBN defects
Author(s) Abbas, S
Ali, S
Fronzi, M
Kianinia, M
Trong Tran, T
Stampfl, C
Aharonovich, I
Toth, M
Ford, M
Year 2017
Journal name Nanoscale
Volume number 9
Issue number 36
Start page 13575
End page 13582
Total pages 8
Publisher Royal Society of Chemistry
Abstract 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 CBVNdefect, 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.
Subject Electronic and Magnetic Properties of Condensed Matter; Superconductivity
Condensed Matter Modelling and Density Functional Theory
Quantum Chemistry
DOI - identifier 10.1039/c7nr04270a
Copyright notice © 2017 The Royal Society of Chemistry.
ISSN 2040-3364
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