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A recent study associate carbon with single photon emitters (SPEs) inhexagonal boron nitride (h-BN). This observation, together with the highmobility of carbon in h-BN suggest the existence of SPEs based on carbonclusters. Here, by means of density-functional theory calculations we studiedclusters of substitutional carbon atoms up to tetramers in hexagonal boronnitride. Two different conformations of neutral carbon trimers have zero-pointline energies and shifts of the phonon sideband compatible with typicalphotoluminescence spectra. Moreover, some conformations of two small C clustersnext to each other result in photoluminescence spectra similar to those foundin experiments. We also showed that vacancies are unable to reproduce thetypical features of the phonon sideband observed in most measurements due tothe large spectral weight of low-energy breathing modes, ubiquitous in suchdefects.

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