First-principles study of Si(111) momoepitaxy

摘要

Epitaxial growth on the Si(111) surface is studied using first-principles total-energy pseudopotential calculations. The energetics of added Si atoms essentially determines epitaxial grwoth modes under different growth conditions (surface temperature, Si flux rate, and surface step density). We have determined the surface adatom diffusion barriers and cluster formation energies; we use these microscopic energy parameters to address the possibilities for macroscopic morphological evolution of the surface under different conditions.