Hostname: page-component-76fb5796d-vfjqv Total loading time: 0 Render date: 2024-04-26T07:00:57.596Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

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

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