Hostname: page-component-78c5997874-xbtfd Total loading time: 0 Render date: 2024-11-19T07:19:46.914Z Has data issue: false hasContentIssue false
  • English
  • Français

Atomistic Study of Boron-Doped Silicon

Published online by Cambridge University Press:  10 February 2011

M. Fearn ,
J. H. Jefferson  and
D. G. Pettifor
M. Fearn
Affiliation:
Oxford University, Department of Materials, Parks Road, Oxford OX1 3PH, UK.
J. H. Jefferson
Affiliation:
DRA (Electronics Sector), St. Andrews Road, Great Malvern Worcs WR14 3PS.
D. G. Pettifor
Affiliation:
Oxford University, Department of Materials, Parks Road, Oxford OX1 3PH, UK.
Get access

Abstract

Atomistic simulations using both tight-binding and density-functional approaches have been performed to investigate boron-related defects in silicon. In agreement with experiment, the boron interstitial is shown to be a negative- U center in the sense that its neutral charge state, with an associated Jahn-Teller distortion off the ideal tetrahedral site, is never the ground state for any value of the chemical potential in the gap. The possible consequences for an electron-assisted migration of the interstitial are discussed. We also find the boron substitutional defect to be a next-nearest neighbor of a silicon vacancy in agreement with EPR spectra.

A semi-empirical tight-binding model of the boron-silicon system is validated by direct comparison with the accurate density-functional results and is then used to perform molecular dynamics simulations of boron diffusion at high temperatures. The mobility of the interstitial is found to be strongly charge-state dependent. Termination of the boron interstitial migration path by recombination with a silicon vacancy is shown to be a very likely process with a number of configurations having no barrier to capture when the boron is a near-neighbor of the vacancy.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 551
Copyright
Copyright © Materials Research Society 1996

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Eaglesham, D.J., in Physics World (Institute of Physics), Nov. (1995).Google Scholar
2. Fahey, P.M., Griffin, P.B. and Plummer, J.D., Rev. Mod. Phys. 61, 289 (1989).Google Scholar
3. Payne, M.C., Teter, M.P., Allan, D.C., Arias, A.T. and Joannopoulos, J.D., Rev. Mod. Phys. 64, 1045 (1992).Google Scholar
4. Kerker, G.P., J. Phys. C 13, L189 (1980).Google Scholar
5. Lin, J.S., Qteish, A., Payne, M.C. and Heine, V., Phys. Rev. B 47 4174 (1993).Google Scholar
6. Denteneer, P.J.H., Van de Walle, C.G. and Pantelides, S.T., Phys. Rev. B 39 10809 (1989).Google Scholar
7. Monkhorst, H.J. and Pack, J.D., Phys. Rev. B 13, 5188 (1976).Google Scholar
8. Shah, R., Vita, A.De and Payne, M.C., J. Phys. C 7, 6981 (1995).Google Scholar
9. Goodwin, L., Skinner, A.J. and Pettifor, D.G., Europhys. Lett. 9, 701 (1989).Google Scholar
10. Rasband, P.B., Horsfield, A.P. and Clancy, P. (to be published in Phil. Mag.) (1996).Google Scholar
11. Watkins, G.D., Phys. Rev. B 12, 5824 (1975).Google Scholar
12. Nichols, C.S., Van de Walle, C.G. and Pantelides, S.T., Phys. Rev. B 40, 5484 (1989).Google Scholar
13. Van de Walle, C.G., Denteneer, P.J.H., Bar-Yam, Y. and Pantelides, S.T., Phys. Rev. B 39, 10791 (1989).Google Scholar
14. Harris, R.D., Newton, J.L. and Watkins, G.D., Phys. Rev. B 36, 1094 (1987).Google Scholar
15. Bourgoin, J.C. and Corbett, J.W., Phys. Lett. 38A, 135 (1972).Google Scholar
16. Harris, R.D., Watkins, G.D. and Kimerling, L.C., Mater. Sci. Forum, 10–12,163 (1986).Google Scholar
17. Sprenger, M., van Kemp, R., Sieverts, E.G. and Ammerlaan, C.A.J., Phys. Rev. B 35, 1582 (1987).Google Scholar
18. Watkins, G.D., Phys. Rev. B 13, 2511 (1976).Google Scholar
19. Panzarini, G. and Colombo, L., Phys. Rev. Lett. 73, 1636 (1994).Google Scholar