Atomic structure of dislocation kinks in silicon

Details Atomic structure of dislocation kinks in silicon Atomic structure of dislocation kinks in silicon

1997-07-15

arxiv.org/abs/cond-mat/9707152v1

Physics

Condensed Matter

Materials Science

12 pages, two-column style with 8 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.phy

Scientific paper

10.1103/PhysRevB.57.10388

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-degree and 30-degree partials) are examined, focusing for the 90-degree 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-degree partial, while the opposite is true in the case of 90-degree partial, where such complexes are found to be only marginally stable at zero temperature with very low dissociation barriers. For the 30-degree 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-degree partial are consistent with a recently proposed alternative double-period structure for the core of this dislocation.

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