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Structure and simulation of hydrogenated nanocrystalline silicon

J. Appl. Phys. 96, 6247 (2004); doi:10.1063/1.1807524

Issue Date: 1 December 2004

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B. C. Pan
Department of Physics and Astronomy, and Microelectronics Research Center, Iowa State University, Ames, Iowa 50011 and Department of Physics, University of Science and Technology of China, Hefei 230026, People's Republic of China

R. Biswas
Department of Physics and Astronomy, Department of Electrical and Computer Engineering and Microelectronics Research Center, Iowa State University, Ames, Iowa 50011
We simulated hydrogenated nanocrystalline silicon with molecular dynamics calculations using embedding and melt-quenching approaches. The embedding approach generates a well-defined crystallite residing in an amorphous matrix and a structure free of coordination defects. The H-distribution is inhomogeneous with an excess hydrogen density at the strained grain boundary between the nanocrystallite and the amorphous matrix. The amorphous matrix is better ordered in hydrogenated nanocrystalline-Si than in the homogenous amorphous silicon networks. Nanocrystals have been annealed at higher temperature where the nanocrystalline regions shrink in size. Nucleation and growth theory of these nanocrystals is developed. Melt-quenching simulations generate nc-Si structures which do not show a disordered grain boundary but generate a very high density of defects in the amorphous region, which cannot be annealed. The embedding approach may favor structures closer to experimental H-diluted growth conditions. Melt-quenching may better represent structures formed by laser induced recrystallization. ©2004 American Institute of Physics
History: Received 1 June 2004; accepted 24 August 2004
Permalink: http://link.aip.org/link/?JAPIAU/96/6247/1
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KEYWORDS and PACS

Keywords
PACS
  • 73.22.-f
    Electronic structure of nanoscale materials including clusters, nanoparticles, nanotubes, and nanocrystals
  • 71.15.Pd
    Molecular dynamics calculations and other numerical simulations (condensed matter electronic structure) including Car–Parinello
  • 61.46.+w
    Structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
  • 61.72.Mm
    Grain and twin boundaries
  • 61.72.Cc
    Kinetics of defect formation and annealing
  • 81.40.Gh
    Other heat and thermomechanical treatments
  • YEAR: 2004

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PUBLICATION DATA

ISSN:
0021-8979 (print)   1089-7550 (online)
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