First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride
Jara C, Rauch T, Botti S, Marques MAL, Norambuena A, Coto R, Castellanos-Aguila JE, Maze JR, Munoz F (2021)
Publication Type: Journal article
Publication year: 2021
Journal
Book Volume: 125
Pages Range: 1325-1335
Journal Issue: 6
Abstract
A recent study associates carbon with single photon emitters (SPEs) in hexagonal boron nitride (h-BN). This observation, together with the high mobility of carbon in h-BN, suggests the existence of SPEs based on carbon clusters. Here, by means of density functional theory calculations, we studied clusters of substitutional carbon atoms up to tetramers in h-BN. Two different conformations of neutral carbon trimers have zero-point line energies and shifts of the phonon sideband compatible with typical photoluminescence spectra. Moreover, some conformations of two small C clusters next to each other result in photoluminescence spectra similar to those found in the experiments. We also showed that vacancies are unable to reproduce the typical features of the phonon sideband observed in most measurements because of the large spectral weight of low-energy breathing modes, ubiquitous in such defects.
Involved external institutions
Université Fédérale de Toulouse Midi-Pyrénées
France (FR)
Friedrich-Schiller-Universität Jena
Germany (DE)
Universidad Mayor
Chile (CL)
Universidad de Guanajuato (UG)
Mexico (MX)
Pontificia Universidad Católica de Chile
Chile (CL)
Center for the Development of Nanoscience and Nanotechnology (CEDENNA)
Chile (CL)
Martin-Luther-Universität Halle-Wittenberg (MLU)
Germany (DE)
France (FR)
Friedrich-Schiller-Universität Jena
Germany (DE)
Universidad Mayor
Chile (CL)
Universidad de Guanajuato (UG)
Mexico (MX)
Pontificia Universidad Católica de Chile
Chile (CL)
Center for the Development of Nanoscience and Nanotechnology (CEDENNA)
Chile (CL)
Martin-Luther-Universität Halle-Wittenberg (MLU)
Germany (DE)
How to cite
APA:
Jara, C., Rauch, T., Botti, S., Marques, M.A.L., Norambuena, A., Coto, R.,... Munoz, F. (2021). First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride. Journal of Physical Chemistry A, 125(6), 1325-1335. https://doi.org/10.1021/acs.jpca.0c07339
MLA:
Jara, Cesar, et al. "First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride." Journal of Physical Chemistry A 125.6 (2021): 1325-1335.
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