Structural transformation in the 90{degree} partial dislocation in Si due to Ga impurities

Journal Article · Sun Nov 01 04:00:00 EST 1998 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.58.12865· OSTI ID:664711

Kaplan, T; Mostoller, M ^[1]; Chisholm, M F ^[2]

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1. Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
2. Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

Ga impurities in the 90{degree} Shockley partial dislocation in silicon have been investigated using first-principles total-energy pseudopotential calculations. The results indicate that Ga segregates to the core of the dislocation and destabilizes the asymmetric fourfold coordinated structure, which is known to be the low-energy configuration in pure Si. The segregation energy for Ga in the symmetric core configuration is 0.53 eV/atom. The atomic mechanism for this spontaneous transformation to the symmetric structure is the passivation of quasifive-fold sites in the symmetric core by Ga. {copyright} {ital 1998} {ital The American Physical Society}

• OSTI ID: 664711
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 19 Vol. 58; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
CRYSTAL STRUCTURE
DISLOCATIONS
GALLIUM
IMPURITIES
MICROSTRUCTURE
PASSIVATION
SEGREGATION
SILICON