Blue quantum emitter in hexagonal boron nitride and carbon chain tetramer: proposition of identification

Abstract: Single photon emitters in hexagonal boron nitride offer a gateway to the future of quantum technologies, yet their identification remains challenging and subject to ongoing debate. We demonstrate through ab initio calculations that the optical properties of a carbon chain tetramer are in excellent agreement with the characteristics of a blue quantum emitter in hexagonal boron nitride emitting at 435 nm. Its calculated zero-phonon line energy (2.77 eV) and radiative lifetime (1.6 ns) perfectly align with experimental observations. The relatively weak electron--phonon coupling (Huang-Rhys factor of 1.5) indicates intense emission at the zero-phonon line. Despite the absence of an inversion center in the carbon tetramer, we demonstrate that it exhibits a negligible linear Stark effect, consistent with experimental findings. Additionally, our hypothesis explains the experimental observation that the formation of blue emitters is only possible in samples containing numerous ultraviolet emitters, which are likely identical to carbon dimers.