Molecular dynamics studies of surface nucleation and crystal growth of SI on SIO2 substrates

Byoung Min Lee, Hong Koo Baik, T. Kuranaga, S. Munetoh, T. Motooka

Research output: Contribution to journalConference article

Abstract

Molecular dynamics (MD) simulations of atomistic processes of nucleation and crystal growth of silicon (Si) on SiO2 substrate have been performed using the Tersoff potential based on a combination of Langevin and Newton equations. A new set of potential parameters was used to calculate the interatomic forces of Si and oxygen (O) atoms. It was found that the (111) plane of the Si nuclei formed at the surface was predominantly parallel to the surface of MD cell. The values of surface energy for (100), (110), and (111) planes of Si at 77 K were calculated to be 2.27, 1.52, and 1.20 J/m2, respectively. This result suggests that, the nucleation leads to a preferred (111) orientation in the poly-Si thin film at the surface, driven by the lower surface energy.

Original languageEnglish
Pages (from-to)99-104
Number of pages6
JournalMaterials Research Society Symposium Proceedings
Volume899
Publication statusPublished - 2005 Dec 1
Event2005 MRS Fall Meeting - Boston, MA, United States
Duration: 2005 Nov 282005 Dec 2

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International System of Units
Silicon
Crystallization
Crystal growth
Molecular dynamics
crystal growth
Nucleation
nucleation
molecular dynamics
silicon
Substrates
Interfacial energy
surface energy
interatomic forces
newton
Oxygen
Thin films
Atoms
nuclei
Computer simulation

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Molecular dynamics studies of surface nucleation and crystal growth of SI on SIO2 substrates",
abstract = "Molecular dynamics (MD) simulations of atomistic processes of nucleation and crystal growth of silicon (Si) on SiO2 substrate have been performed using the Tersoff potential based on a combination of Langevin and Newton equations. A new set of potential parameters was used to calculate the interatomic forces of Si and oxygen (O) atoms. It was found that the (111) plane of the Si nuclei formed at the surface was predominantly parallel to the surface of MD cell. The values of surface energy for (100), (110), and (111) planes of Si at 77 K were calculated to be 2.27, 1.52, and 1.20 J/m2, respectively. This result suggests that, the nucleation leads to a preferred (111) orientation in the poly-Si thin film at the surface, driven by the lower surface energy.",
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Molecular dynamics studies of surface nucleation and crystal growth of SI on SIO2 substrates. / Lee, Byoung Min; Baik, Hong Koo; Kuranaga, T.; Munetoh, S.; Motooka, T.

In: Materials Research Society Symposium Proceedings, Vol. 899, 01.12.2005, p. 99-104.

Research output: Contribution to journalConference article

TY - JOUR

T1 - Molecular dynamics studies of surface nucleation and crystal growth of SI on SIO2 substrates

AU - Lee, Byoung Min

AU - Baik, Hong Koo

AU - Kuranaga, T.

AU - Munetoh, S.

AU - Motooka, T.

PY - 2005/12/1

Y1 - 2005/12/1

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AB - Molecular dynamics (MD) simulations of atomistic processes of nucleation and crystal growth of silicon (Si) on SiO2 substrate have been performed using the Tersoff potential based on a combination of Langevin and Newton equations. A new set of potential parameters was used to calculate the interatomic forces of Si and oxygen (O) atoms. It was found that the (111) plane of the Si nuclei formed at the surface was predominantly parallel to the surface of MD cell. The values of surface energy for (100), (110), and (111) planes of Si at 77 K were calculated to be 2.27, 1.52, and 1.20 J/m2, respectively. This result suggests that, the nucleation leads to a preferred (111) orientation in the poly-Si thin film at the surface, driven by the lower surface energy.

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