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

Abstract

Identifying the atomic origin of the well-recognized 2 eV single-photon emitters in hexagonal boron nitride (hBN) has remained a long debate and important for controllable single-photon emission generation. Here, the authors investigate the static and dynamic properties of carbon trimers from first-principles with many-body interactions. Based on the calculated results, they propose C${}_{2}$C${}_{N}$ to be a promising candidate, which has Zero-Phonon Line, Huang-Rhys factor, photoluminescence lifetime and lineshape all in agreement with the current experimental observations. The near-infrared emission from C${}_{2}$C${}_{N}$ is suggested to be another identifier for experimental verification of the nature of single-photon emitters in hBN.