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 Ter-soff [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. 

Institute of Electronics, Microelectronics and Nanotechnology, Avenue Poincare, CS 60069, 59652 ViUeneuve d Ascq Cedex, France e-mail evelyne.lampm univ-lillel.fr 

The main question when we started to simulate SPE by molecular dynamics was the choice of the interatomic potential. Crystalline silicon is one of the most studied materials, and numerous formulations of the interaction forces between Si atoms exist [2,3, 16-24]. These different developments and parametrisation were made because, due to the assumptions used as a basis of their formulation, empirical potential can 

The amorphous/crystalline interface is afterwards equilibrated at the target temperature during 4ps using a 2fs time step and the velocity scaling algorithm, prior to the use of a Nos6-Hoover thermostat to maintain the desired temperature during 

The method presented above has been applied using five interatomic potentials Stillinger-Weber [3] (SW), Tersoff [2], the environment-dependent interatomic potential [21] (EDIP), a StiUinger-Weber potential formulation with an angular 

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