First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride
| Autor: | Silvana Botti, Cesar Jara, J. E. Castellanos-Águila, Jeronimo R. Maze, Ariel Norambuena, Tomáš Rauch, Miguel A. L. Marques, Francisco Muñoz, Raúl Coto |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Condensed Matter - Materials Science
Photoluminescence Photon 010304 chemical physics Sideband Phonon chemistry.chemical_element Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Physics::Optics 010402 general chemistry 01 natural sciences Molecular physics Spectral line 0104 chemical sciences Condensed Matter - Other Condensed Matter Condensed Matter::Materials Science chemistry 0103 physical sciences Density functional theory Physical and Theoretical Chemistry Carbon Line (formation) Other Condensed Matter (cond-mat.other) |
| Popis: | A recent study associate carbon with single photon emitters (SPEs) in hexagonal boron nitride (h-BN). This observation, together with the high mobility of carbon in h-BN suggest 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 hexagonal boron nitride. 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 experiments. We also showed that vacancies are unable to reproduce the typical features of the phonon sideband observed in most measurements due to the large spectral weight of low-energy breathing modes, ubiquitous in such defects. |
| Databáze: | OpenAIRE |
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