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      Atomistic structure simulation of silicon nanocrystals driven with suboxide penalty energies

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      Author(s)
      Yılmaz, Dündar E.
      Bulutay, Ceyhun
      Çağın, T.
      Date
      2008
      Source Title
      Journal of Nanoscience and Nanotechnology
      Print ISSN
      1533-4880
      Publisher
      American Scientific Publishers
      Volume
      8
      Issue
      2
      Pages
      635 - 639
      Language
      English
      Type
      Conference Paper
      Item Usage Stats
      140
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      104
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      Abstract
      The 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.
      Keywords
      Silicon nanocrystals
      Simulation
      Structure
      Amorphous oxide matrix
      Embedded nanocrystals
      Amorphous materials
      Annealing
      Chemical bonds
      Constrained optimization
      Crystal atomic structure
      Diffusion
      Oxygen
      Nanocrystalline silicon
      Permalink
      http://hdl.handle.net/11693/26900
      Published Version (Please cite this version)
      http://dx.doi.org/10.1166/jnn.2008.A117
      Collections
      • Department of Physics 2397
      • Nanotechnology Research Center (NANOTAM) 1063
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