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Calculated Properties of Carbon Defects in Silicon

  • J. Tersoff (a1)


The energies of carbon defects in silicon have been calculated, using an empirical classical potential, and used to infer defect properties and reactions. The results accord well with a variety of experimental data, including defect structures, activation energies for defect motion, and coupling to strain.



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1. See for example Car, R., Kelly, P. J., Oshiyama, A., and Pantelides, S. T., Phys. Rev. Lett. 52, 1814 (1984), and Phys. Rev. Lett. 54, 360 (1985); G. A. Baraff and M. Schluter, Phys. Rev. B 30, 3460 (1984); Y. Bar-Yam and J. D. Joannopoulos, Phys. Rev. B 30, 2216 (1984); C. S. Nichols, C. G. Van de Walle, and S. T. Pantelides, Phys. Rev. Lett. 62, 1049 (1989).
2. Tersoff, J., Phys. Rev. B 39, 5566 (1989). For further details on the potentials for pure Si and pure C, see respectively J. Tersoff, Phys. Rev. B 38, 9902 (1988), and Phys. Rev. Lett. 61, 2879 (1988).
3. The parameters here were fitted as in Ref. 2, except that those for carbon were constrained to fit the vacancy energy in diamond, rather than the graphite cohesive energy, since π-bonding plays no role in the defects discussed here.
4. Tersoff, J., Phys. Lett. 64, xxxx (1990).
5. Bean, A. R. and Newman, R. C., J. Phys. Chem. Solids 32, 1211 (1971).
6. Watkins, G. D. and Brower, K. L., Phys. Rev. Lett. 36, 1329 (1976).
7. Newman, R. C. and Wakefield, J., Metallurgy of Semiconductor Materials (Edited by Schroeder, J. B.) 15, 201 (Interscience, 1961).
8. Song, L. W., Zhan, X. D., Benson, B. W., and Watkins, G. D., Phys. Rev. Lett. 60, 460 (1988).

Calculated Properties of Carbon Defects in Silicon

  • J. Tersoff (a1)


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