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

  • Shinji Munetoh (a1), Koji Moriguchi (a1), Teruaki Motooka (a2) and Kazuhito Kamei (a1)

Abstract

Dynamical phenomena during the solid phase epitaxy (SPE) of guest-free Si clathrates (Si34 and Si46) via molecular-dynamics (MD) simulations using the Tersoff potential have been reported. The activation energy of SPE for Si34 has been found to correspond with the experimental value for the cubic diamond phase (c-Si; approximately 2.7eV), while the SPE rates of Si46 are much lower than that of c-Si. The structural transition from Si46 (type-I) to Si34 (type-II) can be also observed during the Si46 [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”.

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