Kinetic Monte Carlo simulations of CVD diamond growth—Interlay among growth, etching, and migration

Abstract Diamond films are of interest to many practical applications but the technology of producing high-quality, low-cost diamond is still lacking. To reach this goal, it is necessary to understand the mechanism underlying diamond deposition. Most reaction models advanced thus far do not consider surface diffusion, but recent theoretical results, founded on quantum-mechanical calculations and localized kinetic analysis, highlight the critical role that surface migration may play in growth of diamond films. This study reports three-dimensional time-dependent Monte Carlo simulations of diamond growth that considers adsorption, desorption, lattice incorporation, surface migration, as well as filling atom-size voids. The reaction probabilities are founded on the results of quantum-chemical and transition-state-theory calculations. The analysis includes film growth rate, surface roughness, reaction frequencies, and the evolving film morphology upon varying intrinsic model parameters, like domain size, and growth environment variables, like surface temperature and gaseous precursor concentrations. The kinetic Monte Carlo simulations show that starting with an ideal [{100} − (2 × 1) : H] reconstructed diamond surface the model is able to produce continuous film growth, with the simulated behavior mimicking experiment.