Optimum surface-passivation schemes for near-surface spin defects in silicon carbide

Abstract: Spin-active defects in silicon carbide (SiC) are promising quantum light sources for realizing scalable quantum technologies. In different applications, these photoluminescent defects are often placed in a nanostructured host or close to surfaces in order to enhance the signal from the defects. However, proximity to the surface not only modifies frequencies of the quantum emission from the defect, but also adversely affects their photo-stability, resulting in blinking and/or photobleaching of the defect. These effects can be ameliorated by passivating surfaces with optimal adsorbates. In this work, we explore different passivation schemes using density functional theory-based calculations. We show that a uniform surface passivation with either hydrogen or with mixed hydrogen/hydroxyl groups completely removes surface states from the SiC band gap, restoring the optical properties of the defects.