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Author Alippi, Paola ♦ Colombo, L. ♦ Ruggerone, P. ♦ Sieck, A. ♦ Seifert, G. ♦ Frauenheim, Th.
Sponsorship (US)
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Publisher The American Physical Society
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ ACCURACY ♦ BORON ♦ DEFECTS ♦ DIFFUSION ♦ SILICON ♦ TRAJECTORIES
Abstract By means of density-functional based tight-binding molecular-dynamics (DF-TBMD) simulations, we investigated the diffusion dynamics of boron in crystalline silicon. First, the energetics of single B defects in silicon, given by the present model, has been compared to first-principle results, and a discussion is provided on the overall accuracy of the DF-TBMD parametrization. We then computed the migration energy in the range 900--1500 K, obtaining a value 0.66 eV. By direct analysis of computer-generated trajectories, we show that B diffusion is a self-interstitial assisted process, displaying no kick-out events. Rather, Si--B pairs clearly diffuse through an interstitialcy mechanism. We predict a diffusion pre-exponential factor d{sub B}{sup 0}=1.1 x 10{sup -3} cm{sup 2}/s.
ISSN 01631829
Educational Use Research
Learning Resource Type Article
Publisher Date 2001-08-15
Publisher Place United States
Journal Physical Review B
Volume Number 64
Issue Number 7


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