A structural model for the interface between amorphous and (100) crystalline silicon

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Abstract
A structural model for the interface between amorphous and (100) crystalline Si has been constructed by building a model of a continuous random network (CRN) on a crystalline substrate. In relaxing the atomic coordinates to minimize the elastic energy, the Keating Potential was used for the interatomic interactions. The interface consists of 121 atoms on the amorphous and 230 atoms on the crystalline side. In the 121-atom CRN model, the r.m.s. deviations of the bond lengths and bond angles are 1·05% and 6·86° respectively, and the bond-angle distribution, dihedral-angle distribution, and reduced intensity function F(s) are similar to a bulk CRN model. The principal results characterizing the interface are (a) the r.m.s. bond-angle deviation in the crystal is 3·52° (not zero), and (b) the r.m.s. bond-angle deviation on the boundary surface between the amorphous and crystalline sections is 9·05° indicating a larger distortion than in the bulk CRN model.