The Amorphous-Crystal Interface in Silicon: a Tight-Binding Simulation
MetadataShow full item record
CitationBernstein, Noam, Michael J. Aziz, and Efthimios Kaxiras. The amorphous-crystal interface in silicon: A tight-binding simulation. Physical Review Series B 58(8): 4579-4583.
AbstractThe structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The tight-binding Hamiltonian was created and tested for the types of structures and distortions anticipated to occur at this interface. The simulations indicate the presence of a number of interesting features near the interface. The features that may lead to crystallization upon heating include <110> chains with some
defects, most prominently dimers similar to those on the Si(001) 2x1 reconstructed free surface. Within the amorphous region order is lost over very short distances. By examining six different samples with two interfaces each, we find the energy of the amorphous-crystal interface to be 0.49+/-0.05 J/m2.
Citable link to this pagehttp://nrs.harvard.edu/urn-3:HUL.InstRepos:2797694
- FAS Scholarly Articles