Study of Silicon Thin Film Growth at High Deposition Rates Using Parallel Replica Molecular Dynamics Simulations

摘要

Atomic processes and structural configurations during thin film growth of silicon are studied by performing parallel replica molecular dynamics simulations. These simulations reveal that complex many-atom moves can occur at large deposition rates during silicon thin-film growth, which can affect the long-time evolution of the film. The types of atomic moves change as thickness of film varies from 0-2.3 ML. Single-atom moves are common at low Si coverage. However, surprisingly fast many-atom moves are observed at higher film thicknesses when amorphous thin-films are formed. Implications from this study on the observations that can be made with standard materials modelling approach such as molecular dynamics and kinetic Monte Carlo simulations are discussed.