Molecular Dynamics Simulation for Understanding Nucleation Mechanism on Amorphous Region of Silicon Substrate Surface.

Abstract

In order to understand nucleation mechanism of diamond film fabricated by chemical vapor deposition method on silicon substrate, molecular dynamics simulation of a process forming silicon carbide layer on amorphous region of silicon substrate surface is conducted. The fact that silicon crystal surface scratched by various grit such as diamond contains many dislocations and amorphous region has been known, and silicon carbide layer as the interface between diamond film and silicon substrate is confirmed by high-resolution transmission electron microscopy. In this paper, molecular dynamics simulation using the Tersoff potential and temperature control method with introducing cut-off temperature for simulation has been carried out for 200 ps, where 4200 silicon atoms and less than 1000 carbon atoms in the cell are considered. The action of carbon atoms and silicon substrate in the simulation are shown, so one of processes forming silicon carbide layer on amorphous region of silicon substrate surface is found.