Recrystallization of Silicon by Classical Molecular Dynamics

Abstract

Recrystallization of amorphous silicon is studied by classical molecular dynamics. First, a simulation scheme is developed to systematically determine the amorphous on crystal (a/c) silicon motion and compare it to established measurements by Olson and Roth [1]. As a result, it is shown that MD simulations using Tersoff [2] potential are adapted to simulate solid phase epitaxy, although a temperature shift to high values should be accounted for, while simulations using Stillinger-Weber [3] allows to study liquid phase epitaxy. In a second part, the simulation approach is applied to the case of a nanostructure [4] where classical recipes fail to achieve complete recrystallization. MD simulations are shown to be in agreement with experimental observations. The analysis of the structural evolution with time provide a support to understand the origin of the defects.