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Molecular dynamics and quasidynamics simulations of the annealing of bulk and near-surface interstitials formed in molecular-beam epitaxial Si due to low-energy particle bombardment during depositionThe relaxation, diffusion, and annihilation of split and hexagonal interstitials resulting from 10 eV Si irradiation of (2x1)-terminated Si(100) are investigated. Molecular dynamics and quasidynamics simulations, utilizing the Tersoff many-body potential are used in the investigation. The interstitials are created in layers two through six, and stable atomic configurations and total potential energies are derived as a function of site symmetry and layer depth. The interstitial Si atoms are allowed to diffuse, and the total potential energy changes are calculated. Lattice configurations along each path, as well as the starting configurations, are relaxed, and minimum energy diffusion paths are derived. The results show that the minimum energy paths are toward the surface and generally involved tetrahedral sites. The calculated interstitial migration activation energies are always less than 1.4 eV and are much lower in the near-surface region than in the bulk.
Document ID
19910043558
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Kitabatake, M.
(Illinois Univ. Urbana, IL, United States)
Fons, P.
(Illinois Univ. Urbana, IL, United States)
Greene, J. E.
(Illinois, University Urbana, United States)
Date Acquired
August 14, 2013
Publication Date
February 1, 1991
Publication Information
Publication: Journal of Vacuum Science and Technology A
Volume: 9
ISSN: 0734-2101
Subject Category
Solid-State Physics
Accession Number
91A28181
Funding Number(s)
CONTRACT_GRANT: NAGW-977
Distribution Limits
Public
Copyright
Other

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