Epitaxial Growth of a Low-Density Framework Form of Crystalline Silicon: A Molecular-Dynamics Study

Abstract

Crystal growth processes of low-density framework forms of crystalline silicon, named Si clathrates ( Si34 and Si46), during solid phase epitaxy (SPE) have been successfully observed in molecular-dynamics simulations using the Tersoff potential. The activation energy of SPE for Si34 has been found to correspond with the experimental value ( approximately 2.7 eV) for the cubic diamond phase, while the SPE rates of Si46 are much lower than that of Si34. The structural transition from Si46 to Si34 can be also observed during the Si46-[001] SPE. The present results suggest that new wide-gap Si semiconductors with clathrate structures can be prepared using epitaxial growth techniques.