Atomic Structure of Faceted Σ3 CSL Grain Boundary in Silicon: HRTEM and <I>Ab-initio</I> Calculation

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  • Sakaguchi Norihito
    Laboratory of Integrated Function Materials, Center for Advanced Research of Energy Conversion Materials, Hokkaido University
  • Ichinose Hideki
    Single Quantum Dynamics Research Group, Frontier Research System, Riken
  • Watanabe Seiichi
    Laboratory of Integrated Function Materials, Center for Advanced Research of Energy Conversion Materials, Hokkaido University

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Other Title
  • Atomic structure of faceted Σ3 CSL grain boundary in silicon: HRTEM and ab-initio calculation
  • Atomic structure of faceted S3 CSL grain boundary in silicon HRTEM and ab initio calculation
  • Atomic Structure of Faceted &Sigma;3 CSL Grain Boundary in Silicon: HRTEM and <I>Ab-initio</I> Calculation

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Abstract

{112} Σ3 CSL grain boundary in silicon was investigated by high-resolution transmission electron microscopy (HRTEM) and ab-initio calculation. A {112} Σ3 CSL boundary consisted of two segments which differed in atomic structure. The segment near the connected corner to {111} Σ3 CSL boundary showed symmetric structure and the other long segment, being distant region from the corner, showed asymmetric structure. It was shown that the asymmetric structure is more stable than the symmetric one. In the symmetric segment a 5-fold coordinated atom presented, which elevated the structure energy of the boundary and produced a new state in the band gap.

Journal

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 48 (10), 2585-2589, 2007

    The Japan Institute of Metals and Materials

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