Characteristics of interacting carbon-antisite-vacancies in 4H silicon carbide

Spin defects in semiconductors have demonstrated promising electronic structures for potential applications in quantum computing and sensing. Among various proposed quantum byte systems, spin defects in silicon carbide have attracted significant attention due to several advantages they offer over other options. In this study, we investigate carbon-antisite-vacancy defects in 4H silicon carbide through ab initio density functional theory calculations. With the HSE06 functionals, the ab initio computation can predict much more accurate electronic structures. However, the corresponding computational cost is high, especially for supercells consisting of several hundreds of atoms. In this investigation, the carbon-antisite-vacancy defect is studied by using a high-performance computing cluster, with a specific focus on supercells that encompass two such defects. The extension of a single carbon-antisite-vacancy defect is depicted by referring to the spin density distribution. Different defect types show similar spin density patterns. Based on the single defect characteristics, supercells with paired carbon-antisite-vacancy defects are created. It is found that the binding energy can reach 2 eV for overlapping defects. In the case of insignificant overlap of the corresponding single defects, the ground state magnetic moment is 4 µB, accompanied by a negligible binding energy. However, if there is a significant overlap of the spin density, the magnetic moment changes to 2 µB. These findings can serve as helpful references for the study of spin defects in 4H silicon carbide, particularly in the potential carbon-antisite-vacancy application research.