Molecular-dynamics simulations of solid-phase epitaxy of Si: Growth mechanisms

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

Research output: Contribution to journalArticle

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Abstract

Crystal-growth processes of Si during solid phase epitaxy (SPE) in the [001] direction have been investigated based on molecular-dynamics (MD) simulations using the Tersoff potential. A tetragonal cell including an amorphous/crystalline (a/c) Si interface composed of up to 4096 atoms was taken as the starting system. 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 (≈2.7 eV), while it becomes lower at higher temperatures. This can be attributed to the difference in the a/c interface structure and SPE mechanism. 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 is predominantly composed of (111)\ facets 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.

Original languageEnglish
Pages (from-to)8537-8540
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume61
Issue number12
DOIs
Publication statusPublished - Jan 1 2000
Externally publishedYes

Fingerprint

Epitaxial growth
epitaxy
Molecular dynamics
solid phases
molecular dynamics
Crystalline materials
Computer simulation
simulation
flat surfaces
Arrhenius plots
Temperature
Crystallization
Crystal growth
crystal growth
Nucleation
Activation energy
plots
nucleation
activation energy
Atoms

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Molecular-dynamics simulations of solid-phase epitaxy of Si : Growth mechanisms. / Motooka, T.; Nisihira, K.; Munetoh, Shinji; Moriguchi, K.; Shintani, A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 61, No. 12, 01.01.2000, p. 8537-8540.

Research output: Contribution to journalArticle

Motooka, T. ; Nisihira, K. ; Munetoh, Shinji ; Moriguchi, K. ; Shintani, A. / Molecular-dynamics simulations of solid-phase epitaxy of Si : Growth mechanisms. In: Physical Review B - Condensed Matter and Materials Physics. 2000 ; Vol. 61, No. 12. pp. 8537-8540.
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abstract = "Crystal-growth processes of Si during solid phase epitaxy (SPE) in the [001] direction have been investigated based on molecular-dynamics (MD) simulations using the Tersoff potential. A tetragonal cell including an amorphous/crystalline (a/c) Si interface composed of up to 4096 atoms was taken as the starting system. 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 (≈2.7 eV), while it becomes lower at higher temperatures. This can be attributed to the difference in the a/c interface structure and SPE mechanism. 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 is predominantly composed of (111)\ facets 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.",
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N2 - Crystal-growth processes of Si during solid phase epitaxy (SPE) in the [001] direction have been investigated based on molecular-dynamics (MD) simulations using the Tersoff potential. A tetragonal cell including an amorphous/crystalline (a/c) Si interface composed of up to 4096 atoms was taken as the starting system. 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 (≈2.7 eV), while it becomes lower at higher temperatures. This can be attributed to the difference in the a/c interface structure and SPE mechanism. 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 is predominantly composed of (111)\ facets 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.

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