Intralevel Optical Transitions of XV (XV = BV, SiV, and NV) Centers in Fluorinated Diamane

The brightness of single-photon sources in bulk diamond is limited by its low quantum efficiency. The recently synthesized fluorinated two-layer diamond film (F-diamane) offers an opportunity to enhance photon extraction due to the proximity of color centers to the surface. In this study, we explored three promising defects (BV, SiV, and NV) in F-diamane using density functional theory to assess their potential for single-photon emission. The results show that F-diamane has an ideal electronic structure with a wide band gap, free from inter-band gap states and surface magnetic spins. Additionally, the SiV and NV defects have lower formation energies than those in bulk diamond, suggesting that these defects can be more easily synthesized in F-diamane. Furthermore, the SiV^– and NV^– centers exhibit optical activity in the visible spectrum with high radiative recombination rates. These findings highlight F-diamane as a promising platform for next-generation quantum emitters and qubits, advancing quantum information processing.