The gas phase deposition of Si on a Si(100) surface in the presence of hydrogen was studied via three-dimensional kinetic Monte Carlo simulation. The proposed model explicitly accounted for the 2x1 surface reconstruction and included the reactions of adsorption of Si and H2, their diffusion on the surface and the desorption of molecular hydrogen. Parameters such as the energy of interaction of adsorbed Si and H atoms, and the kinetic constants for the desorption of H2, were calculated using density functional theory with B3LYP functionals. The activation energies for the diffusion of H along and across the dimer rows were calculated to be 2.3 and 1.8eV, respectively. The kinetic Monte Carlo model was used to simulate the molecular beam epitaxy of Si. The activation energy and pre-exponential factor for the diffusion of Si adatoms along the dimer rows were 0.825eV and 1013/s. It was found that adsorbed H could significantly influence morphological evolution of the film during growth.

A Combined Three-Dimensional Kinetic Monte Carlo and Quantum Chemistry Study of the CVD of Si on Si(100) Surfaces. C.Cavallotti, A.Barbato, A.Veneroni: Journal of Crystal Growth, 2004, 266[1-3], 371-80