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Electron Trapping in Amorphous Silicon - A Quantum Molecular Dynamics Study

Published online by Cambridge University Press:  25 February 2011

Lin H. Yang ,
Rajiv K. Kalia  and
Priya Vashishta
Lin H. Yang
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439.
Rajiv K. Kalia
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439.
Priya Vashishta
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439.
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Abstract

Quantum molecular dynamics (QMD) simulations provide the real-time dynamics of electrons and ions through numerical solutions of the time-dependent Schrodinger and Newton equations, respectively. Using the QMD approach we have investigated the localization behavior of an excess electron in amorphous silicon at finite temperatures. For time scales on the order of a few picoseconds, we find the excess electron is localized inside a void of radius ∼ 3 Å at finite temperatures.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 192: Symposium O – Amorphous Silicon Technology - 1990 , 1990 , 781
Copyright
Copyright © Materials Research Society 1990

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References

REFERENCES

Spear, W. E., J. Non-Cryst. Solids 90, 171 (1987).Google Scholar
2. Selloni, A., Carnevali, P., Car, R., and Parrinello, M., Phys. Rev. Lett. 59, 823 (1987).Google Scholar
3. Barnett, R. N., Landman, U., and Nitzan, A., J. Chem. Phys. 89, 2242 (1988).Google Scholar
4. Kalia, R. K. and Harris, J., Solid State Commun., in press (1990).Google Scholar
5. Feit, M. D., Fleck, J. A., and Steiger, A., J. Comput. Phys. 42, 412 (1982).Google Scholar
6. Verlet, L., Phys. Rev. 152, 98 (1967).Google Scholar
7. Stillinger, F. H., and Weber, T. A., Phys. Rev. B 31, 5262 (1985).Google Scholar
8. Luedtke, W. D. and Landman, U., Phys. Rev. B 40, 1164 (1989).Google Scholar
9. Bachelet, G. B., Hamann, D. R., and Schlüter, M., Phys. Rev. B 26, 4199 (1982).Google Scholar
10. Ceperley, D. M. and Alder, B. J., Phys. Rev. Lett. 45, 566 (1980).Google Scholar
11. Perdew, J. P. and Zunger, A., Phys. Rev. B 23, 5048 (1981).Google Scholar
12. Ching, W. Y., Lin, C. C., and Guttman, L., Phys. Rev. B 16 5488 (1977).Google Scholar