Point Defects in Monolayer h-AlN as Candidates for Single-Photon Emission.

A single-photon emission (SPE) system based on a solid state is one of the fundamental branches in quantum information and communication technologies. The traditional bulk semiconductors suffered limitations of difficult photon extraction and long radiative lifetime. Two-dimensional (2D) semiconductors with an entire open structure and low dielectric screening can overcome these shortcomings. In this work, we focus on monolayer h-AlN due to its wide band gap and the successful achievement of SPE compared to its bulk counterpart. We systematically investigate the properties of point defects, including vacancies, antisites, and impurities, in monolayer h-AlN by employing hybrid density functional theory calculations. The -1 charged Al vacancy (VAl-) and +1 charged nitrogen antisite (NAl+) are predicted to achieve SPE with the zero-phonon lines of 0.77 and 1.40 eV, respectively. Moreover, the charged point-defect complex CAlVN+, which is composed of vacancies and carbon substitutions, also can be used for SPE. Our results extend the avenue for realizing SPE in 2D semiconductors.