Intrinsic point defects in crystalline silicon: Tight-binding molecular dynamics studies of self-diffusion, interstitial-vacancy recombination, and formation volumes

Journal Article · Sun Jun 01 00:00:00 EDT 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.55.14279· OSTI ID:509042

Tang, M ^[1]; Colombo, L ^[2]; Zhu, J

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1. Lawrence Livermore National Laboratory, P.O. Box 808, L-268, Livermore, California 94550 (United States)
2. Istituto Nazionale per la Fisica della Materia and Dipartimento di Fisica Universita di Milano, via Celoria 16, I-20133 Milano (Italy)

Tight-binding molecular dynamics simulations are performed to study self-diffusion, interstitial-vacancy recombination, and formation volumes of point defects in crystalline silicon. The results show that (i) self-diffusion is dominated by vacancies (V) at low temperature and by interstitials (I) at high temperature; (ii) interstitial-vacancy recombination at room temperature leads to formation of a metastable I-V complex, which has an annihilation energy barrier of 1.1 eV; (iii) interstitial and vacancy relaxation volumes in silicon are approximately equal in magnitude and opposite in sign. {copyright} {ital 1997} {ital The American Physical Society}

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 509042
• Journal Information: Physical Review, B: Condensed Matter, Vol. 55, Issue 21; Other Information: PBD: Jun 1997
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
SILICON
CRYSTAL DEFECTS
MOLECULAR DYNAMICS METHOD
POINT DEFECTS
SELF-DIFFUSION
VACANCIES
INTERSTITIALS
METASTABLE STATES
CALCULATION METHODS