Carbon trimer as a 2 eV single-photon emitter candidate in hexagonal boron nitride: A first-principles study

Congratulations to Kejun Li, Dr. Tyler Smart and Prof. Yuan Ping for their work on “Carbon Trimeras a 2 eV Single-Photon Emitter Candidate in Hexagonal Boron Nitride – A First-Principles Study”, published in Physical Review Materials!  Link to the published article.

This work was also selected as Editors’ Suggestion in APS PRM highlight.

Abstract: The generation of single-photon emitters in hexagonal boron nitride around 2 eV emission is experimentally well recognized; however, the atomic nature of these emitters is unknown. In this Letter, we use first-principles calculations to demonstrate that carbon trimer substitutional defect (C2CN) is a possible source of 2 eV single-photon emitter in hBN. We showcase the calculations of a complete set of static and dynamical properties related to quantum defects, including exciton-defect couplings and electron-phonon interactions, from both density functional theory and many-body perturbation theory. In particular, we show that it is critical to consider both radiative and nonradiative processes when comparing with experimental lifetime for known 2 eV emitters. We find that C2CN has several key physical properties matching the ones of experimentally observed single-photon emitters. These include the zero-phonon line (2.13 eV), Huang-Rhys factor (1.35), photoluminescence lifetime (2.19 ns), phonon-sideband energy (180 meV), and photoluminescence spectrum. The identification of defect candidates for 2 eV emission paves the way for controllable single-photon emission generation.

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