Atomic diffusion at solid/liquid interface of silicon: Transition layer and defect formation

Abstract

We have investigated atomic diffusion properties at the solid/liquid $(s/l)$ interface of Si based on molecular-dynamics simulations using the Tersoff potential. It has been found that there exists a transition layer with a thickness of $\ensuremath{\sim}10 \AA{}$ at the $s/l$ interface where the atomic diffusion constant decreases from that of bulk liquid Si. The result is consistent with high-resolution transmission electron microscopy measurements. It is also suggested that the defect formation process during crystal growth from melted Si is controlled by nonequilibrium atomic diffusion in the transition layer.