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Single photon emitters in 2D hexagonal boron nitride (hBN) have attracted aconsiderable attention because of their highly intense, stable, andstrain-tunable emission. However, the precise source of this emission, inparticular the detailed atomistic structure of the involved crystal defect,remains unknown. In this work, we present first-principles calculations of thevibrationally resolved optical fingerprint of the spin-triplet (2)(_^3)B_1 to(1)(_^3)B_1 transition of the VNCB point defect in hBN. Based on the excellentagreement with experiments for key spectroscopic quantities such as theemission frequency and polarization, the photoluminescence (PL) line shape,Huang-Rhys factor, Debye-Waller factor, and re-organization energy, weconclusively assign the observed single photon emission at ~2eV to the VNCBdefect. Our work thereby resolves a long-standing debate about the exactchemical nature of the source of single photon emission from hBN andestablishes the microscopic understanding necessary for controlling andapplying such photons for quantum technological applications.

VNCB defect as source of single photon emission from hexagonal boron nitride