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Deep defects in silicon carbide (SiC) possess atom-like electronic, spin andoptical properties, making them ideal for quantum-computing and -sensingapplications. In these applications, deep defects are often placed withinfabricated nanostructures that modify defect properties due to surface andquantum confinement effects. Thus far, theoretical studies exploring deepdefects in SiC have ignored these effects. Using density functional theory,this work demonstrates site-dependence of properties of bright,negatively-charged silicon monovacancies within a SiC nanowire. It is shownthat the optical properties of defects depend strongly on the hybridization ofthe defect states with the surface states and on the structural changes allowedby proximity to the surfaces. Additionally, the analysis of the firstprinciples results indicates that the charge-state conversion and/or migrationto thermodynamically-favorable undercoordinated surface sites can deterioratedeep-defect properties. These results illustrate the importance of consideringhow finite-size effects tune defect properties, and of creating mitigatingprotocols to ensure a defect's charge-state stability within nanostructuredhosts.

Site-dependent properties of quantum emitters in nanostructured silicon carbide