Molecular dynamics simulations of solid phase epitaxy of Si: Growth mechanism and defect formation

T. Motooka, Shinji Munetoh, K. Nisihira, K. Moriguchi, A. Shintani

Research output: Contribution to journalArticle

Abstract

We have investigated crystal growth and defect formation processes during solid phase epitaxy (SPE) of Si in the [001] direction based on molecular dynamics (MD) simulations using the Tersoff potential. From the Arrhenius plot of the growth rates obtained by MD simulations, we have found that the activation energy of SPE at lower temperatures is in good agreement with the experimental value, approximately 2.7 eV, while it becomes lower at higher temperatures. This can be attributed to the difference in the amorphous/crystalline (a/c) interface structure. In the low temperature region, the a/c interface is essentially (001) and the rate-limiting step is two-dimensional nucleation on the (001) a/c interface. On the other hand, the a/c interface becomes rough due to (111) facets formation in the high temperature region and the rate-limiting step is presumably a diffusion process of Si to be trapped at the kink sites associated with these facets. Defect formation is found to be initiated by 5-membered rings created at the a/c interface. These mismatched configurations at the interface give rise to (111) stacking faults during further SPE growth.

Original languageEnglish
Pages (from-to)263-268
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume584
DOIs
Publication statusPublished - Jan 1 2000

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Epitaxial growth
epitaxy
Molecular dynamics
solid phases
molecular dynamics
Crystalline materials
Defects
defects
Computer simulation
simulation
crystal defects
flat surfaces
Arrhenius plots
Temperature
Crystal defects
Stacking faults
Crystallization
Crystal growth
Nucleation
Activation energy

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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Molecular dynamics simulations of solid phase epitaxy of Si : Growth mechanism and defect formation. / Motooka, T.; Munetoh, Shinji; Nisihira, K.; Moriguchi, K.; Shintani, A.

In: Materials Research Society Symposium - Proceedings, Vol. 584, 01.01.2000, p. 263-268.

Research output: Contribution to journalArticle

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