We have investigated crystal growth and defect formation processes during solid phase epitaxy (SPE) of Si in the [001] direction based on molecular dynamics (MD) simulations using the Tersoff potential. From the Arrhenius plot of the growth rates obtained by MD simulations, we have found that the activation energy of SPE at lower temperatures is in good agreement with the experimental value, approximately 2.7 eV, while it becomes lower at higher temperatures. This can be attributed to the difference in the amorphous/crystalline (a/c) interface structure. In the low temperature region, the a/c interface is essentially (001) and the rate-limiting step is two-dimensional nucleation on the (001) a/c interface. On the other hand, the a/c interface becomes rough due to (111) facets formation in the high temperature region and the rate-limiting step is presumably a diffusion process of Si to be trapped at the kink sites associated with these facets. Defect formation is found to be initiated by 5-membered rings created at the a/c interface. These mismatched configurations at the interface give rise to (111) stacking faults during further SPE growth.
We have investigated atomistic processes of nucleation and crystallization in excimer-laser annealed thin Si films on glass based on molecular-dynamics (MD) simulations using the Tersoff potential. MD cells composed of up to approximately 50000 Si atoms were heated to produce melted Si, and then melted Si was quenched under various supercooled conditions with or without a temperature gradient and the corresponding nucleation processes were visualized. Lateral growth of thin Si crystalline films was also simulated by embedding a crystalline nano-particle with various crystal surfaces in melted Si. It has been found that the crystal surfaces become predominantly {111} during the lateral growth processes.
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