Molecular dynamics simulations of the solid phase epitaxy of Si: Growth mechanism and orientation effects

Abstract

The solid phase epitaxy of an amorphous layer on crystalline silicon is studied by means of molecular dynamics. Three stacks of 5120, 4928, and 5184 atoms respectively oriented along the [100], [110], and [111] directions are annealed with the Tersoff interatomic potential. The regrowth proceeds via the motion of a planar interface for [100], the formation of facets for [110], and the crystallization within (111) bilayers for the third case. In the absence of crystallization defects, the velocities of regrowth are similar for [100] and [110] and two to five times lower for [111]. Moreover, defects were obtained in 8% of the cases along [100], 19% of the cases along [110], and 52% of the cases along [111] with a systematic formation of one or more twins in the last case. The results are confronted with a schematic model of the solid phase epitaxy. © 2009 American Institute of Physics.