Atomic-level simulation of epitaxial recrystallization and phase transformation in SiC

A nano-sized amorphous layer embedded in an atomic simulation cell was used to study the amorphous-to-crystalline (a-c) transition and subsequent phase transformation by molecular-dynamics computer simulations in 3C-SiC. The recovery of bond defects at the interfaces is an important process driving the initial epitaxial recrystallization of the amorphous layer, which is hindered by the nucleation of a polycrystalline 2H-SiC phase. The kink sites and triple junctions formed at the interfaces between 2H- and 3C-SiC provide low-energy paths for 2H-SiC atoms to transform to 3C-SiC atoms. The spectrum of activation energies associated with these processes ranges from below 0.8 eV to about 1.9 eV.