Hostname: page-component-78c5997874-xbtfd Total loading time: 0 Render date: 2024-11-19T01:24:24.257Z Has data issue: false hasContentIssue false
  • English
  • Français

Growth Mechanism of Si Dimer Rows on Si(001)

Published online by Cambridge University Press:  10 February 2011

T. Yamasaki ,
T. Uda  and
K. Terakura
T. Yamasaki
Affiliation:
Joint Research Center for Atom Technology, c/o National Institute for Advanced Interdisciplinary Research, Tsukuba-shi, Ibaraki, Japan
T. Uda
Affiliation:
Joint Research Center for Atom Technology, c/o National Institute for Advanced Interdisciplinary Research, Tsukuba-shi, Ibaraki, Japan
K. Terakura
Affiliation:
Joint Research Center for Atom Technology, c/o National Institute for Advanced Interdisciplinary Research, Tsukuba-shi, Ibaraki, Japan
Get access

Abstract

Initial processes of Si dimer row growth on Si(001) surface is studied by the first principles molecular dynamics method. We optimize several different ad-Si clusters composed of one to four atoms on the surface and estimate activation energies for some important growth processes. At lower temperatures, a metastable ad-Si dimer in the trough between substrate dimer rows attracts monomers and tends to grow into a short diluted-dimer row in the perpendicular direction to the substrate dimer rows. In high temperatures as ad-Si dimers can diffuse, a direct dimer condensation process is possible to elongate the dense-dimer rows also in the perpendicular direction.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 433
Copyright
Copyright © Materials Research Society 1996

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

1. Mo, Y. W. ct al., J. Vac. Sci. Technol. A 8, 201 (1990).Google Scholar
2. Mo, Y. W. and Lagally, M. G., Surf. Sci. 248, 313 (1991).Google Scholar
3. Mo, Y. W. et al., Phys. Rev. Lett. 63, 2393 (1989).Google Scholar
4. Bedrossian, P. J., Phys. Rev. Lett. 74, 3648 (1995).Google Scholar
5. Zhang, Z. et al., Phys. Rev. Lett. 74, 3644 (1995).Google Scholar
6. Perdew, J. P., Physica B 172, 1 (1991).Google Scholar
7. Brocks, G., Kelly, P. J., and Car, R., Phys. Rev. Lett. 66, 1729 (1991).Google Scholar
8. Brocks, G., Kelly, P. J., and Car, R., Phys. Rev. Lett. 70, 2786 (1993).Google Scholar
9. We confirmed non-existence of spin polarization even at the transition state. The inclusion of the GGA reduces the energy barrier only by 0.03 eV. We may be able to find a smaller energy barrier by investigating other paths of dimer diffusion like via exchange with the substrate dimer.Google Scholar
10. Dijkkamp, D., van Loenen, E. J., and Elswijk, H. B., in Proceedings of the 3rd NEC Symposium on Fundamental Approach to New Material Phases, Vol.17 of Springer Series of Material Science (Springer-Verlag, Berlin, 1992), p. 85.Google Scholar
11. Mo, Y. W. et al., Surf. Sci. 268, 275 (1992).Google Scholar