Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates

摘要

Dynamical phenomena during the solid phase epitaxy (SPE) of guest-free Si clathrates(Si_(34) and Si_(46)) via molecular-dynamics (MD) simulations using the Tersoff potential have been reported. The activation energy of SPE for Si_(34) has been found to correspond with the experimental value for the cubic diamond phase (c-Si; approximately 2.7eV), while the SPE rates of Si_(46) are much lower than that of c-Si. The structural transition from Si_(46), (type-Ⅰ) to Si_(34) (type-Ⅱ) can be also observed during the Si_(46) [001] SPE. The present results suggest that it is worthwhile to intensify experimental studies concerning crystal growth techniques of clathrate materials and these interesting Si forms may open up a new field in "silicon technologies".