Intralevel Optical Transitions of X<i>V</i> (X<i>V</i> = B<i>V</i>, Si<i>V</i>, and N<i>V</i>) 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 (B<i>V</i>, Si<i>V</i>, and N<i>V</i>) 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 Si<i>V</i> and N<i>V</i> defects have lower formation energies than those in bulk diamond, suggesting that these defects can be more easily synthesized in F-diamane. Furthermore, the Si<i>V</i>^– and N<i>V</i>^– 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.