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Proceedings Paper

Point defects in relaxed and strained Si studied by molecular dynamics method
Author(s): Zhihui Chen; Zhongyuan Yu; Pengfei Lu; Yumin Liu
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Paper Abstract

Molecular dynamics simulations using the Tersoff potential have been performed to investigate the perturbation effects caused by different kinds of the point defects (vacancies and substitutional impurities) on the strained and relaxed Si matrices. Lattice distortion, mean square displacement, pair correlation function and vibrational spectra are studied. It is found that Ge substitution lead to little distortion of the Si matrix. However, vacancy and C substitution lead to more distortion. Diffusion directions of Si atoms around different kinds of point defects are different. When C substitution is introduced in the relaxed Si matrices or Ge substitution is introduced in the strained Si matrices, the system needs longer time to reach equilibrium. The crystallinity and symmetry degree of relaxed Si matrices are more satisfying than those of strained Si matrices after relaxation. Changes of the vibrational spectra caused by vacancy and C substitution are obvious. All above have a great effect on the photoelectric properties of the materials.

Paper Details

Date Published: 2 December 2009
PDF: 11 pages
Proc. SPIE 7631, Optoelectronic Materials and Devices IV, 76310T (2 December 2009); doi: 10.1117/12.852056
Show Author Affiliations
Zhihui Chen, Beijing Univ. of Posts and Telecommunications (China)
Zhongyuan Yu, Beijing Univ. of Posts and Telecommunications (China)
Pengfei Lu, Beijing Univ. of Posts and Telecommunications (China)
Yumin Liu, Beijing Univ. of Posts and Telecommunications (China)

Published in SPIE Proceedings Vol. 7631:
Optoelectronic Materials and Devices IV
Jian-Jun He; Guang-Hua Duan; Fumio Koyama; Ming C. Wu, Editor(s)

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