Hostname: page-component-848d4c4894-wg55d Total loading time: 0 Render date: 2024-05-11T23:49:00.160Z Has data issue: false hasContentIssue false
  • English
  • Français

Vacancy-Interstitial Pair-Formation Mechanism of X-Ray-Irradiation-Induced Crystallization in Amorphous Silicon Studied by ab initio Molecular Dynamics Simulation

Published online by Cambridge University Press:  15 February 2011

T. Matsumura ,
H. Katayama-Yoshida  and
N. Orita
T. Matsumura
Affiliation:
Department of Physics, Tohoku University, Sendai 980–77, Japan
H. Katayama-Yoshida
Affiliation:
Department of Physics, Tohoku University, Sendai 980–77, Japan PRESTO, Research Development Corporation of Japan (JRDC), Kawaguchi 332, Japan
N. Orita
Affiliation:
EIectrotechnical Laboratory, Tsukuba 305, Japan
Get access

Abstract

We have studied the microscopic mechanism of the X-ray-irradiation-enhanced crystallization in amorphous silicon (a-Si) based upon an ab initio molecular-dynamics simulation. We find that the bistable dangling-bonds (sp3- and sp2-like structures) exhibit a large lattice relaxation and are strongly related to the X-ray-irradiation-induced vacancy-interstitial-pair formation. The vacancy-interstitial-pair formation reduces the formation energy of the vacancy to zero and enhances the crystallization with small migration energy of the vacancy. The crystallization rate in X-ray-irradiated a-Si is dominated by the migration energy of the vacancy in this mechanism because the formation energy is zero in X-ray-irradiated a-Si and one order of magnitude larger than the migration energy without X-ray irradiation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 377: Symposium A – Amorphous Silicon Technology 1995 , 1995 , 275
Copyright
Copyright © Materials Research Society 1995

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. Sato, F., Goto, K., Chikawa, J., Jpn. J. Appl. Phys. 30, L205 (1991).Google Scholar
2. Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985);Google Scholar
Car, R. and Parrinello, M., Phys. Rev. Lett. 60, 204 (1988).Google Scholar
3. Perdew, J. P. and Zunger, A., Phys. Rev. B, 23, 5048 (1981).Google Scholar
4. Kleinman, L. and Bylander, D. M., Phys. Rev. Lett. 48, 1425 (1982).Google Scholar
5. Menelle, A., Ph.D. Thesis, University of Paris VI, 1987 p. 85;Google Scholar
Kugler, S. et al, Phys. Rev. B, 40, 8030 (1989).Google Scholar
6. Orita, N., Sasaki, T. and Katayama-Yoshida, H., MRS Symposium Proceedings 297, 171 (1993).Google Scholar
7. Chadi, D. J. and Chang, K. J., Phys. Rev. Lett. 60, 2187 (1988).Google Scholar
8. Orita, N., Matsumura, T., and Katayama-Yoshida, H., unpublished paper.Google Scholar
9. Bar-Yam, Y. and Joannopoulos, J., Phys. Rev. Lett. 56, 2203 (1986).Google Scholar