Atomic-Scale Kinetic Monte Carlo Simulation of 100-Oriented Diamond Film Growth in C-H and C-H-Cl Systems by Chemical Vapor Deposition

We simulate the 100-oriented diamond film growth of chemical vapor deposition (CVD) under different models in C-H and C-H-Cl systems in an atomic scale by using the revised kinetic Monte Carlo method. The simulation results show that: (1) the CVD diamond film growth in the C-H system is suitable for high substrate temperature, and the film surface roughness is very coarse; (2) the CVD diamond film can grow in the C-H-Cl system either at high temperature or at low temperature, and the film quality is outstanding; (3) atomic Cl takes an active role for the growth of diamond film, especially at low temperatures. The concentration of atomic Cl should be controlled in a proper range.