The Amorphous-Crystal Interface in Silicon: a Tight-Binding Simulation

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The Amorphous-Crystal Interface in Silicon: a Tight-Binding Simulation

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Title: The Amorphous-Crystal Interface in Silicon: a Tight-Binding Simulation
Author: Bernstein, Noam; Aziz, Michael; Kaxiras, Efthimios

Note: Order does not necessarily reflect citation order of authors.

Citation: Bernstein, 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.
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Abstract: The 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.
Published Version: http://dx.doi.org/10.1103/PhysRevB.58.4579
Other Sources: http://www.seas.harvard.edu/matsci/people/aziz/publications/mja104.pdf
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:2797694

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  • FAS Scholarly Articles [7501]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University
 
 

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