Atomistic Features of the Amorphous-Crystal Interface in Silicon

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Atomistic Features of the Amorphous-Crystal Interface in Silicon

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dc.contributor.author Kaxiras, Efthimios
dc.contributor.author Bernstien, Noam
dc.contributor.author Aziz, Michael
dc.date.accessioned 2009-04-21T15:32:05Z
dc.date.issued 1998
dc.identifier.citation Bernstein, Noam, Michael J. Aziz, and Efthimios Kaxiras. Atomistic Features of the Amorphous-Crystal Interface in Silicon. Journal of Computer Aided Materials Design 5(1): 55-60. en
dc.identifier.issn 0928-1045 en
dc.identifier.uri http://nrs.harvard.edu/urn-3:HUL.InstRepos:2797693
dc.description.abstract We simulate the amorphous-crystal interface in silicon using a combination of interatomic potential molecular-dynamics and tight-binding conjugate-gradient relaxation. The samples we create have high quality crystalline and amorphous portions. We develop some localized measures of order to characterize the interface, including a missing neighbor vector and the bond angle deviation. We find that the measures of order interpolate smoothly from a bulk crystal value to a bulk amorphous value across a 7A thick interface region. The interface structures exhibit a number of interesting features. The crystal planes near the interface are nearly perfect, with a few dimer defects similar to the Si(100) 2 x 1 reconstruction. Interfaces produced with one constant temperature simulation method are rough, with several layers of atoms forming <110> chains and (111) facets. A different simulation method produces more planar interfaces with only a few <110> chains. en
dc.description.sponsorship Engineering and Applied Sciences en
dc.language.iso en_US en
dc.publisher Springer Verlag en
dc.relation.isversionof http://dx.doi.org/10.1023/A:1008603024571 en
dc.relation.hasversion http://www.seas.harvard.edu/matsci/people/aziz/publications/mja105 en
dash.license LAA
dc.subject silicon en
dc.subject amorphous semiconductors en
dc.subject atomistic simulation en
dc.subject amorphous–crystal interfaces en
dc.subject molecular-dynamics simulation en
dc.subject tight-binding simulation en
dc.subject structural properties en
dc.title Atomistic Features of the Amorphous-Crystal Interface in Silicon en
dc.relation.journal Journal of Computer Aided Materials Design en
dash.depositing.author Aziz, Michael

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