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First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride

Authors: C. Jara, T. Rauch, S. Botti, M.A.L. Marques, A. Norambuena, R. Coto, J.R. Maze, and F. Munoz

Ref.: J. Phys. Chem. A 125, 1325-1335 (2021)

Abstract: 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.

Citations: 20 (Google scholar)

DOI: 10.1021/acs.jpca.0c07339

URL: arxiv.org

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Bibtex:

@article{Jara_2021,
	doi = {10.1021/acs.jpca.0c07339},
	url = {https://doi.org/10.1021%2Facs.jpca.0c07339},
	year = 2021,
	month = {feb},
	publisher = {American Chemical Society ({ACS})},
	volume = {125},
	number = {6},
	pages = {1325--1335},
	author = {Cesar Jara and Tom{\'{a}}{\v{s}} Rauch and Silvana Botti and Miguel A. L. Marques and Ariel Norambuena and Raul Coto and J. E. Castellanos-{\'{A}}guila and Jeronimo R. Maze and Francisco Munoz},
	title = {First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride},
	journal = {The Journal of Physical Chemistry A}
}