Molecular dynamics simulations of solid-phase epitaxy of Si: Defect formation processes

Abstract

We have investigated defect formation processes during solid-phase epitaxy of Si in the [001] direction based on molecular dynamics (MD) simulations using the Tersoff potential. Two different types of defect formation processes have been successfully observed in the MD simulations. They can be characterized by the structure of Si-Si dimer bonds created at the amorphous/crystalline interface in the initial stage of the defect formation. In the first type, the Si-Si dimer bonds form coupled dimer lines and these coupled dimer lines lead to the creation of ${111}$ stacking faults. In the second type, the Si-Si dimer bonds form a single dimer line which leads to the creation of [111] twins.