Carbon and Silicon Impurity Defects in GaN: Simulating Single-Photon Emitters by First Principles

Defect single-photon emitters (SPE) in gallium nitride (GaN) have garnered great attentions in recent years due to the advantages they offer, including the ability to operate at room temperature, narrow emission linewidths, and high brightness. Nevertheless, the precise nature of the single-photon emission mechanism remains uncertain due to the multitude of potential defects that can form in GaN. In this work, our systematical investigation with the ab initio calculation indicates that carbon and silicon, as common dopants in gallium nitride, can interact with intrinsic defects in GaN and form new high-speed defect single-photon sources. Our findings identify a ternary defect NGaVNCN that possesses a short lifetime of less than 1 ns and a small zero-photon line (ZPL) of 864 nm. In other words, this defect can serve as a high-speed single photon source in the short wavelength window for fiber communication. In sharp contrast, the Si-supported defect NGaVNSiN has a higher unoccupied defect energy level which enters the conduction band and is therefore unsuitable for single photon emission. A systematic investigation has been conducted into the potential defects, thermal stability, and single-photon emission properties. The relaxation calculation and self-consistent calculations employed the Perdew–Burke–Ernzerhof exchange-correlation functional and Heyd–Scuseria–Ernzerhof exchange-correlation functional, respectively. These findings indicate the potential for high-performance single-photon sources through carbon or silicon doping of GaN.