First-principles study of impurity segregation in edge dislocations in Si

Journal Article · Fri Jan 14 23:00:00 EST 2000 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.61.1674· OSTI ID:20215211

Kaplan, Theodore ^[1]; Liu, Feng ^[2]; Mostoller, Mark ^[1]; Chisholm, M F ^[3]; Milman, V ^[4]

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1. Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
2. Physics Department, University of Wisconsin, Madison, Wisconsin 53706 (United States)
3. Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
4. Molecular Simulations Limited, 240/250 The Quorum, Barnwell Road, Cambridge CB5 8RE, (United Kingdom)

Using ab initio calculations, the segregation of As, Ga, and Ge atoms in the core regions of perfect edge dislocations in Si is examined. When all nearest neighbors of an impurity are Si atoms, As favors the core site at maximum compression and has a segregation energy of 0.25 eV/atom. Ga and Ge impurities favor sites under maximum tension and have segregation energies of 0.44 and 0.19 eV per atom, respectively. For As impurities, however, a pairing mechanism yields an even larger segregation energy of 0.64 eV/atom. (c) 2000 The American Physical Society.

• OSTI ID: 20215211
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 3 Vol. 61; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ARSENIC ADDITIONS
EDGE DISLOCATIONS
GALLIUM ADDITIONS
GERMANIUM ADDITIONS
IMPURITIES
SEGREGATION
SILICON
STRAINS
THEORETICAL DATA