Theoretical investigation of near surface spin defects in 3C-SiC*

Spin defects in wide band-gap semiconductors have shown promising properties for quantum sensing and quantum communication applications. For both applications, the spin qubit host material is usually interfaced and integrated with other systems such as cavities, photonic crystals, or biological environments in the case of quantum sensing. It is thus important to investigate spin defects at surfaces and interfaces and not only in the bulk of a given host semiconductor. However, how stability and electronic properties vary as a function of the spin defect proximity to the surface and depending on the surface reconstruction and termination, is mostly unexplored for most materials, although interesting results are already available for the nitrogen vacancy center in diamond [1]. Here, we use first-principles calculations based on DFT and the Quantum Espresso Code to characterize spin defects near the 3C-SiC (001) surface, as a function of the distance from the surface and we report results on the magneto-optical properties of the divacancy.

 

[1] 1. E. Janitz et al, J. Mater. Chem. C. 10, 13533–13569 (2022).