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Point defect Production, Geometry and Stability in Silicon: a Molecular Dynamics Simulation Study

Published online by Cambridge University Press:  22 February 2011

M.-J. Caturla,
T. Diaz De La Rubia and
G.H. Gilmer
M.-J. Caturla
Affiliation:
Chemistry and Materials Science Department, L-268, Lawrence Livermore National Laboratory, Livermore, CA 94450
T. Diaz De La Rubia
Affiliation:
Chemistry and Materials Science Department, L-268, Lawrence Livermore National Laboratory, Livermore, CA 94450
G.H. Gilmer
Affiliation:
AT&T Bell Laboratories, Room 1E332, 600 Mountain Ave, Murray Hill, NJ 07974
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Abstract

We present results of molecular dynamics computer simulation studies of the threshold energy for point defect production in silicon. We employ computational cells with 8000 atoms at ambient temperature of 10 K that interact via the Stillinger-Weber potential. Our simulations address the orientation dependence of the defect production threshold as well as the structure and stability of the resulting vacancy-interstitial pairs. Near the <111> directions, a vacancy-tetrahedral-interstitial pair is produced for 25 eV recoils. However, at 30 eV recoil energy, the resulting interstitial is found to be the <110> split dumbbell configuration. This Frenkel pair configuration is lower in energy than the former by 1.2 eV. Moreover, upon warming of the sample from 10 K the tetrahedral interstitial converts to a <110> split before finally recombining with the vacancy. Along <100> directions, a vacancy-<110> split interstitial configuration is found at the threshold energy of 22 eV. Near <110> directions, a wide variety of closed replacement chains are found to occur for recoil energies up to 45 eV. At 45 eV, the low energy vacancy-<110> split configuration is found. At 300 K, the results are similar. We provide details on the atomic structure and relaxations near these defects as well as on their mobilities.

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