Cluster Calculation of B and Al Impurities in Amorphous Silicon

Abstract

We report our results of molecular structure calculations for B and Al impurities. From our unoptimized ab initio calculations, we found the molecular electronic wave function to be unstable for both impurities. This instability was removed through a geometry optimization process. Local densities of states (LDOS) were computed for the optimized geometries. They show a rise of a peak at the tail of the valence LDOS; this feature is due to p orbitals of B and Al. The contribution is slightly higher for B than for Al impurities. Charge contour plots are presented.

This is a preview of subscription content, access via your institution.

References

  1. 1.

    P. G. Lecomber H. Fritzsche, Eds., Properties of Amorphous Silicon, 2nd edition. Published by the Institution of Electrical Engineers, London and New York.

  2. 2.

    J. C. Phillips. J. Appl. Phys., 59, 383 (1986).

    CAS  Article  Google Scholar 

  3. 3.

    J. Taguega-Martínez, R. A. Barrio, L. E. Sansores, A. Le’s and I. Ortega-Blake, J. Non-Cryst. Solids, 111, 178 (1989)

    Article  Google Scholar 

  4. 4.

    L. E. Sansores, R. M. Valladares, J. A. Cogordan and A. A. Valladares, J. Non-Cryst. Solids, 143, 232 (1992)

    CAS  Article  Google Scholar 

  5. 5.

    L. E. Sansores, R. M. Valladares and A. A. Valladares, J. Non-Cryst. Solids, 144, 115 (1992)

    CAS  Article  Google Scholar 

  6. 6.

    J. J. P. Stewart, MOP AC, Version 6.0, public domain.

  7. 7.

    M. Depuis, J. Rys and H. F. King, Quantum Chemistry Program Exchange 11, 338, (1977); J. P. Daudey. Pseudopotential adaptation, Université Paul Sabatier, unpublished.

    Google Scholar 

  8. 8.

    J. C. Barthelat, Ph. Durand and A. Serafini. Mol. Phys., 33, 159 (1977).

    CAS  Article  Google Scholar 

  9. 9.

    J. Plans, G. Diaz, E. Martinez and F. Yndurain. Phys. Rev. B, 35, 788 (1987).

    CAS  Article  Google Scholar 

  10. 10.

    R. A. Street, D. K. Biegelsen, J. C. Knights. Phys. Rev. B, 24, 969 (1981)

    CAS  Article  Google Scholar 

  11. 11.

    M. Stutzman, W. B. Jackson. Solid State. Commun, 62, 153 (1987)

    Article  Google Scholar 

  12. 12.

    J. Bernholc in Proc. 13 International Conference Defects in Semiconductors Coronado, Ca., USA., 12–17 Aug. 1984 (Met. Soc. of AIME, Warrendale, PA. 1985).

    Google Scholar 

  13. 13.

    S. Hasegawa, D. Ando, Y. Kurata, T. Shimizu, Jpn. J. Appl. Phys. 2, 22, L815 (1983).

    Article  Google Scholar 

Download references

Acknowledgments

JAC acknowledges the generous allocation of CPU time on the Cray YMP 4/432 at DGSCA-UNAM. JAC wants to thank Mrs. Sara Jiménez for the excelent library service she provides at the IIM-UNAM.

Author information

Affiliations

Authors

Corresponding author

Correspondence to J. A. Cogordan.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Cogordan, J.A., Sansores, L.E. & Valladares, A.A. Cluster Calculation of B and Al Impurities in Amorphous Silicon. MRS Online Proceedings Library 291, 355–360 (1992). https://doi.org/10.1557/PROC-291-355

Download citation