Molecular dynamics studies of surface nucleation and crystal growth of SI on SIO₂ substrates

Molecular dynamics (MD) simulations of atomistic processes of nucleation and crystal growth of silicon (Si) on SiO₂ substrate have been performed using the Tersoff potential based on a combination of Langevin and Newton equations. A new set of potential parameters was used to calculate the interatomic forces of Si and oxygen (O) atoms. It was found that the (111) plane of the Si nuclei formed at the surface was predominantly parallel to the surface of MD cell. The values of surface energy for (100), (110), and (111) planes of Si at 77 K were calculated to be 2.27, 1.52, and 1.20 J/m², respectively. This result suggests that, the nucleation leads to a preferred (111) orientation in the poly-Si thin film at the surface, driven by the lower surface energy.