Characterization of Room Temperature Single Photon Emitters in hBN: an Ab-Initio Approach

Defect sites in hexagon boron nitride (hBN) have been shown to exhibit single photon emission at room temperature, making them of interest for applications in quantum information technologies. Detailed chemical structure of defects is critical in developing high-performance quantum photonic devices. However, optical spectroscopic tools do not guarantee the identification of the chemical structure. In this work, the composition of a fabricated carbon based defect site that exhibits single photon emission at room temperature is characterized by cross referencing measured optical properties with results calculated with density functional theory. This analysis focuses on comparative emission and magnetic resonance spectra, as well as properties of defects that are not easily accessible by experiment, such as orbital character, electronic structure, magnetic structure, and band structure, which are critical in understanding interactions between defect sites and light.