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dc.contributor.authorYılmaz, Dündar E.en_US
dc.contributor.authorBulutay, Ceyhunen_US
dc.contributor.authorÇağın, T.en_US
dc.coverage.spatialAntalya, Turkeyen_US
dc.date.accessioned2016-02-08T11:39:03Zen_US
dc.date.available2016-02-08T11:39:03Zen_US
dc.date.issued2008en_US
dc.identifier.issn1533-4880en_US
dc.identifier.urihttp://hdl.handle.net/11693/26900en_US
dc.descriptionDate of Conference: 21-23 June 2006en_US
dc.descriptionConference Name: International Workshop on Nanostructured Materials, NANOMAT 2006en_US
dc.description.abstractThe structural control of silicon nanocrystals embedded in amorphous oxide is currently an important technological problem. In this work, an approach is presented to simulate the structural behavior of silicon nanocrystals embedded in amorphous oxide matrix based on simple valence force fields as described by Keating-type potentials. After generating an amorphous silicon-rich-oxide, its evolution towards an embedded nanocrystal is driven by the oxygen diffusion process implemented in the form of a Metropolis algorithm based on the suboxide penalty energies. However, it is observed that such an approach cannot satisfactorily reproduce the shape of annealed nanocrystals. As a remedy, the asphericity and surface-to-volume minimization constraints are imposed. With the aid of such a multilevel approach, realistic-sized silicon nanocrystals can be simulated. Prediction for the nanocrystal size at a chosen oxygen molar fraction matches reasonably well with the experimental data when the interface region is also accounted. The necessity for additional shape constraints suggests the use of more involved force fields including long-range forces as well as accommodating different chemical environments such as the double bonds.en_US
dc.language.isoEnglishen_US
dc.source.titleJournal of Nanoscience and Nanotechnologyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1166/jnn.2008.A117en_US
dc.subjectSilicon nanocrystalsen_US
dc.subjectSimulationen_US
dc.subjectStructureen_US
dc.subjectAmorphous oxide matrixen_US
dc.subjectEmbedded nanocrystalsen_US
dc.subjectAmorphous materialsen_US
dc.subjectAnnealingen_US
dc.subjectChemical bondsen_US
dc.subjectConstrained optimizationen_US
dc.subjectCrystal atomic structureen_US
dc.subjectDiffusionen_US
dc.subjectOxygenen_US
dc.subjectNanocrystalline siliconen_US
dc.titleAtomistic structure simulation of silicon nanocrystals driven with suboxide penalty energiesen_US
dc.typeConference Paperen_US
dc.departmentDepartment of Physicsen_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.citation.spage635en_US
dc.citation.epage639en_US
dc.citation.volumeNumber8en_US
dc.citation.issueNumber2en_US
dc.identifier.doi10.1166/jnn.2008.A117en_US
dc.publisherAmerican Scientific Publishersen_US


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