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Enhanced and Retarded Diffusion of Shallow Impurities in Silicon

Published online by Cambridge University Press:  28 February 2011

C.S. Nichols ,
C. G. Van De Walle  and
S.T. Pantelides
C.S. Nichols
Affiliation:
IBM Research Division, T.J. Watson Research Center, P.O. Box 218, Yorktown Heights, New York, 10598
C. G. Van De Walle
Affiliation:
IBM Research Division, T.J. Watson Research Center, P.O. Box 218, Yorktown Heights, New York, 10598
S.T. Pantelides
Affiliation:
IBM Research Division, T.J. Watson Research Center, P.O. Box 218, Yorktown Heights, New York, 10598
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Abstract

We have carried out systematic state-of-the-art calculations using density-functional theory, norm-conserving pseudopotentials, and large supercells in order to investigate the diffusion mechanisms of B, P, As, and Sb in Si under both equilibrium and non-equilibrium concentrations of intrinsic point defects. In addition, we have developed a theory for the non-equilibrium concentrations of the relevant diffusing species from which expressions for the activation energies may be derived. In equilibrium, we find that vacancies and self-interstitials mediate the diffusion of B, P, and As with comparable activation energies, but we show from our non-equilibrium diffusion calculations that these impurities have a dominant interstitial component. Sb diffusion, on the other hand, is mediated primarily by vacancies. We also find that the direct exchange mechanism plays only a minor role in all cases.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 243
Copyright
Copyright © Materials Research Society 1989

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References

1. Fahey, P., Barbuscia, G., Moslehi, M., and Dutton, R. W., Appl. Phys. Lett. 46, 784 (1985).CrossRefGoogle Scholar
2. Antoniadis, D. A. and Moskowitz, I., J. Appl. Phys. 53, 6788 (1982).Google Scholar
3. Mathiot, D. and Pfister, J. C., J. Appl. Phys. 55, 3518 (1984).Google Scholar
4. Pandey, K. C., Phys. Rev. Lett. 57, 2287 (1986).Google Scholar
5. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, Al 133 (1965). The exhange and correlation potentials are based on work by D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980), as parametrized by J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).Google Scholar
6. Hamann, D. R., Schliiter, M., and Chiang, C., Phys. Rev. Lett., 43, 1494 (1979).Google Scholar
7. Bar-Yam, Y. and Joannopoulos, J. D., Phys. Rev. B 30, 1844 (1984).Google Scholar
8. Atomic configurations of high symmetry require only two special k-points.Google Scholar
9. See Car, R., Kelly, P. J., Oshiyama, A., and Pantelides, S. T., Phys. Rev. Lett. 54, 360 (1985) for the specific details regarding the defect-assisted mechanisms. The impurity-vacancy pair migration energy is taken from the experiments reported in M. Hirata, M. Hirata, and H. Saito, J. Phys. Soc. Japan 27, 405 (1969).Google Scholar
10. See Walle, Chris G. Van de, Bar-Yam, Y., and Pantelides, S. T., Phys. Rev. Lett. 60, 2761 (1988). Following the methodology outlined in this paper, we have used six stars of reciprocal lattice vectors and the total energy of the interstitial at 15 sites throughout the crystal to generate the total-energy surface.Google Scholar
11. From Fahey, P. M., Griffin, P. B., and Plummer, J. D., to be published, Rev. Mod. Phys.Google Scholar
12. Hu, S. M., J. Appl. Phys. 57, 1069 (1985).CrossRefGoogle Scholar
13. Nichols, C. S., Walle, C. G. Van de, and Pantelides, S. T., to be submitted to Phys. Rev. B.Google Scholar
14. Hill, C., in Semiconductor Silicon 1981, edited by Huff, H. R., Kriegler, J. R., and Takeishi, Y. (Electrochemical Society, New York, 1981), pg. 988.Google Scholar
15. Hu, S. M., Appl. Phys. Lett. 27, 165 (1975).Google Scholar