First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride

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dc.contributor.authorJara, Cesar
dc.contributor.authorRauch, Tomas
dc.contributor.authorBotti, Silvana
dc.contributor.authorMarques, Miguel A. L.
dc.contributor.authorNorambuena, Ariel
dc.contributor.authorCoto, Raul
dc.contributor.authorCastellanos-Aguila, J. E.
dc.contributor.authorMaze, Jeronimo R.
dc.contributor.authorMunoz, Francisco
dc.date.accessioned2025-01-20T23:52:48Z
dc.date.available2025-01-20T23:52:48Z
dc.date.issued2021
dc.description.abstractA 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.
dc.fuente.origenWOS
dc.identifier.doi10.1021/acs.jpca.0c07339
dc.identifier.eissn1520-5215
dc.identifier.issn1089-5639
dc.identifier.urihttps://doi.org/10.1021/acs.jpca.0c07339
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/94922
dc.identifier.wosidWOS:000621416800002
dc.issue.numero6
dc.language.isoen
dc.pagina.final1335
dc.pagina.inicio1325
dc.revistaJournal of physical chemistry a
dc.rightsacceso restringido
dc.titleFirst-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride
dc.typeartículo
dc.volumen125
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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