Atomic structure of dislocation kinks in silicon

R. W. Nunes, J. Bennetto, and David Vanderbilt
Phys. Rev. B 57, 10388 – Published 1 May 1998
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Abstract

We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations (the 90° and 30° partials) are examined, focusing for the 90° case on the single-period core reconstruction. In both cases, we observe strongly reconstructed bonds at the dislocation cores, as suggested in previous studies. As a consequence, relatively low formation energies and high migration barriers are generally associated with reconstructed (dangling-bond-free) kinks. Complexes formed of a kink plus a reconstruction defect are found to be strongly bound in the 30° partial, while the opposite is true in the case of 90° partial, where such complexes are found to be only marginally stable at zero temperature with very low dissociation barriers. For the 30° partial, our calculated formation energies and migration barriers of kinks are seen to compare favorably with experiment. Our results for the kink energies on the 90° partial are consistent with a recently proposed alternative double-period structure for the core of this dislocation.

  • Received 16 July 1997

DOI:https://doi.org/10.1103/PhysRevB.57.10388

©1998 American Physical Society

Authors & Affiliations

R. W. Nunes

  • Complex System Theory Branch, Naval Research Laboratory, Washington, DC 20375-53459
  • Computational Sciences and Informatics, George Mason University, Fairfax, Virginia 22030

J. Bennetto and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855-0849

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Vol. 57, Iss. 17 — 1 May 1998

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