Large-Scale Molecular-Dynamics Simulations of Solid Phase Epitaxy in Si




Abstract: Solid phase epitaxy (SPE) of Si is an important process for recovering the crystallinity of amorphized regions induced by ion implantation for impurity doping. To obtain the high quality recrystallized layer, knowledge of SPE processes is required. To clarify the SPE processes of Si in atomic scale, we performed large-scale, long-time molecular-dynamics (MD) simulations. An amorphous cell including 8000 Si atoms was prepared by melt-quenching, and it was contacted with a Si(001) substrate consisting 3200 atoms: the total number of Si is 11200. The system was annealed below the melting temperature of amorphous Si. It was found that amorphous-tocrystalline (a/c) phase transformation occurs at the a/c interface, and SPE growth occurs. The a/c interface was initially flat, while it became rough with the progress of crystallization. The formation of a wrong bond parallel to the a/c interface was attributed to the delay of the crystallization.

Authors: Kayo Kohno and Manabu Ishimaru

Keywords: Silicon, Solid phase epitaxy, Molecular dynamics

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4 pages


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