Cation Vacancy in Wide Bandgap III-Nitrides as Single-Photon Emitter: A First-Principles Investigation.

Single-photon sources based on solid-state material are desirable in quantum technologies. However, suitable platforms for single-photon emission are currently limited. Herein, a theoretical approach to design a single-photon emitter based on defects in solid-state material is proposed. Through group theory analysis and hybrid density functional theory calculation, the charge-neutral cation vacancy in III-V compounds is found to satisfy a unique 5-electron-8-orbital electronic configuration with Td symmetry, which is possible for single-photon emission. Furthermore, it is confirmed that this type of single-photon emitter only exists in wide bandgap III-nitrides among all the III-V compounds. The corresponding photon energy in GaN, AlN, and AlGaN lies within the optimal range for transfer in optical fiber, thereby render the charge-neutral cation vacancy in wide-bandgap III-nitrides as a promising single-photon emitter for quantum information applications.