First-Principles Calculations for Epitaxial Growth on Silicon : Theory of Crystal Growth(<Special Issue>Frontiers of Thin Film Crystal Growth for the New Millennium)

Abstract

We review our first-principles calculations performed in order to clarify mechanisms of epitaxial growth on Si ( 100) surfaces. A brief explanation on the density functional theory is given. The calculations provide microscopic pictures of the diffusion of a Si adatom on terraces and near step edges. It is found that capture and release of hydrogen atoms by the adatom are important processes in the diffusion. Difference and similarity between Ge and Si adatoms are also clarified.