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Formation Mechanisms of the Point Defects from the 4H-SiC (0001) Surface to the Interior Layers: First Principle Calculation

With the extended applications of hexagonal silicon carbide (h-SiC) in the various fields, particularly in the application of the electronic devices, more and more attentions have been focused on the micro structures as well as their physical properties of h-SiC surface. In this study, we have performed the first principal calculations to compare the formation energies of four typical defects (Vc, Vsi, CI and SiI) on the 4H-SiC (0001) surface as well as in the interior layers. Due to the surface reconstruction and the reduced lattice constrain, the optimized structures of the defects on/near the 4H-SiC (0001) surface are quite different from the ones in the deeper layers. The distinguished formation energies as function of chemical potential indicate that we may control the defects concentrations in different layers by tuning the environmental conditions. This theoretical work provides a significant understanding to the formation mechanism of the point defects on the 4H-SiC surface, and paves a way to the modification of the SiC surface via electron irradiation or ion implantation with micro-defects introduced.