Faulted loop nucleation and dopant activation in Al-implanted 4H-SiC

Abstract

We present a molecular dynamics (MD) study of Al implantation in 4H-SiC to determine how implantation temperature and dose affect defect evolution and dopant activation during annealing. Simulations use the Gao-Weber potential with a Morse Al-SiC interaction reparameterized to density functional theory diffusion and kick-in/kick-out barriers. At Al concentrations above the saturation limit of ~2e20/cm3, implantation at 900 K promotes interstitial-rich planar clusters already during implantation. During annealing, these clusters trap Al and evolve into faulted interstitial loops, reducing substitutional Al incorporation. In contrast, lower implantation temperatures preserve stronger local disorder that is consumed during epitaxial regrowth, resulting in higher chemical activation within MD-accessible annealing times. Atomistic trajectories show a thermally activated transition to faulted loops once planar clusters reach about 60 interstitials. Rather than nucleating as a single coherent disk, several locally faulted regions form first and subsequently merge. The activation energy is ~1.1 eV for dislocation nucleation and ~2.1 eV for stacking-fault growth. Frank-type loops dominate at high temperature, while transient Shockley partials occur mainly at early stages and below 2000 K. As large planar defects form and dissolve, stable compensating Al-C complexes also emerge. These findings support the experimental hypothesis that secondary defects contribute to the reduced Al activation observed under supersaturation during annealing.