First-principles study of the effect of polytype inclusions on divacancies in silicon carbide

Point defects in silicon carbide (SiC), compelling analogs of nitrogen-vacancy centers in diamond, have been increasingly recognized as a candidate platform for numerous quantum technologies. Polytypism in SiC presents a material design parameter that is not available in diamond and may be utilized to create spin defects with desired properties. Using first-principles simulations based on density-functional theory, we investigated how the spectroscopic features of neutral divacancies in 4H SiC are affected by polytype inclusions of 2H, 3C, or 6H SiC. We discuss the impact of polytype inclusions on the electronic structure, zero-phonon line, zero-field splitting, and radiative lifetime of the divacancies in close proximity to interfaces between different polytypes, unveiling a promising pathway to tailoring the properties of spin defects in SiC.