Molecular dynamics simulation of color centers in silicon carbide by helium and dual ion implantation and subsequent annealing

Atomic and close-to-atomic scale fabrication with high yield for the color centers in silicon carbide is critical in developing its applications. Combined with Wigner-Seitz method and identify diamond structure method to consider the structure around the silicon vacancy (VSi), it is found that He ion implantation is more likely to fabricate a small number of silicon vacancies with complete structure but locating deep, while Si ion implantation is more likely to introduce more silicon vacancies with incomplete structure but a large number and closer to the near surface. Therefore, a method of dual ion implantation is proposed in this paper. By adjusting the ratio of He to Si ion concentration for dual ion implantation, the fabrication yield of color centers with depth below 5 nm can be increased compared with that of He implantation after high temperature annealing. Molecular dynamics (MD) simulation is employed to discover the underlying mechanism of VSi color center and damage evolution by helium ion and dual ion implantation into four-hexagonal silicon carbide (4HSiC) with subsequent annealing. Density-functional theory (DFT) calculation proves that magnetic-spin polarization enhances the stability of carbon anti-vacancy pair (CSiVC) defect, which indicates CSiVC defects are more stable than VSi defects. The evolution of the VSi color centers of different defect models are also calculated at various temperatures by MD, and the dynamic process of VSi defects to CSiVC defects is demonstrated. It is revealed that the decrease of the VSi color center at high temperature annealing is partly due to the transformation of some silicon vacancies to CSiVC defects.