A kinetic Monte Carlo method for the atomic-scale simulation of chemical vapor deposition: Application to diamond

Abstract

We present a method for simulating the chemical vapor deposition (CVD) of thin films. The model is based upon a three-dimensional representation of film growth on the atomic scale that incorporates the effects of surface atomic structure and morphology. Film growth is simulated on lattice. The temporal evolution of the film during growth is examined on the atomic scale by a Monte Carlo technique parameterized by the rates of the important surface chemical reactions. The approach is similar to the N-fold way in that one reaction occurs at each simulation step, and the time increment between reaction events is variable. As an example of the application of the simulation technique, the growth of {111}-oriented diamond films was simulated for fifteen substrate temperatures ranging from 800 to 1500 K. Film growth rates and incorporated vacancy and H atom concentrations were computed at each temperature. Under typical CVD conditions, the simulated growth rates vary from about 0.1 to 0.8 μm/hr between 800 and 1500 K and the activation energy for growth on the {111}: H surface between 800 and 1100 K is 11.3 kcal/mol. The simulations predict that the concentrations of incorporated point defects are low at substrate temperatures below 1300 K, but become significant above this temperature. If the ratio between growth rate and point defect concentration is used as a measure of growth efficiency, ideal substrate temperatures for the growth of {111}-oriented diamond films are in the vicinity of 1100 to 1200 K. © 1997 American Institute of Physics.