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Electronic Structure and Dynamics of Defect in a-Si:H by Ab-Initio Molecular Dynamics

Published online by Cambridge University Press:  01 January 1993

N. Orita ,
T. Sasaki  and
H. Katayama–Yoshida
N. Orita
Affiliation:
Electrotechnical Laboratory, Tsukuba 305, Japan
T. Sasaki
Affiliation:
National Research Institute for Metals, Tokyo 153, Japan
H. Katayama–Yoshida
Affiliation:
Department of Physics, Tohoku University, Sendai 980, Japan
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Abstract

Electronic structure and dynamics of defects in hydrogenated amorphous silicon (a-Si:H) are investigated based upon ab–initio molecular–dynamics simulations. It is shown that (i) the hydrogen–passivated dangling bond (Si-H), (ii) the positively-ionized three–centered bond (Si– H+–Si), (iii) the negatively–ionized three–coordinated dangling bond (D−) and (iv) the five- coordinated floating bond (F5) are the intrinsic defects in a–Si:H. Based upon the calculated result, we discuss the role of hydrogen and the origin of the photo–induced defect in a-Si:H.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 297: Symposium A – Amorphous Silicon Technology - 1993 , 1993 , 171
Copyright
Copyright © Materials Research Society 1993

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References

REFERENCES

1. Staebler, D. L. and Wronski, C. R., Appl. Phys. Lett. 31, 292 (1977).Google Scholar
2. Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
3. Perdew, J. P. and Zunger, A., Phys. Rev. B23, 5048 (1981).Google Scholar
4. Kleinman, L. and Bylander, D. M., Phys. Rev. Lett. 48, 1425 (1982).Google Scholar
5. Belliset, R., Menelle, A., Howells, W. S., Wright, A. C., Brunier, T. M., Sinclair, R. N. and Jansen, F., Physica B156&157, 217 (1989).Google Scholar
6. Chiarotti, G. L., Buda, F., Car, R., and Parrinello, M., Proceedings of 20th International Conference on the Physics of Semiconductors (World Scientific, 1990, Edited by Anastassakis, E. M. and Joannoupoulos, J. D.). p.2593.Google Scholar
7. Pantelides, S. T., Phys. Rev. Lett. 57, 2979 (1986).Google Scholar