Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 21st October 2020 from 07:00 AM to 07:00 PM (BST).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.

Issue 36, 2017
Previous Article Next Article

First-principles investigation of quantum emission from hBN defects

Author affiliations


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.

Graphical abstract: First-principles investigation of quantum emission from hBN defects

Back to tab navigation

Supplementary files

Article information

15 Jun 2017
13 Aug 2017
First published
16 Aug 2017

Nanoscale, 2017,9, 13575-13582
Article type

First-principles investigation of quantum emission from hBN defects

S. A. Tawfik, S. Ali, M. Fronzi, M. Kianinia, T. T. Tran, C. Stampfl, I. Aharonovich, M. Toth and M. J. Ford, Nanoscale, 2017, 9, 13575
DOI: 10.1039/C7NR04270A

Social activity

Search articles by author