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Molecular Dynamics Studies of Surface Nucleation and Crystal Growth of Si on SiO2 Substrates

Published online by Cambridge University Press:  26 February 2011

Byoung-Min Lee ,
Hong Koo Baik ,
Takahide Kuranaga ,
Shinji Munetoh  and
Teruaki Motooka
Byoung-Min Lee
Affiliation:
lbmrabbit@hanmail.net, Korea Atomic Energy Research Institute, Neutron Physics, 105, Yuseong, Daejeon, Chung Cheong Buk-Do, 305-600, Korea, Republic of
Hong Koo Baik
Affiliation:
thinfilm@yonsei.ac.kr, Yonsei University, Metallurgical Engineering, Korea, Republic of
Takahide Kuranaga
Affiliation:
kuranaga@zaiko8.zaiko.kyushu-u.ac.jp, Kyushu University, Materials Science and Engineering, Japan
Shinji Munetoh
Affiliation:
munetoh@zaiko8.zaiko.kyushu-u.ac.jp, Kyushu University, Materials Science and Engineering, Japan
Teruaki Motooka
Affiliation:
motooka@zaiko.kyushu-u.ac.jp, Kyushu University, Materials Science and Engineering, Japan
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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 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.

Keywords

nucleation & growthSisimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 899: Symposium N – Dynamics in Small Confining Systems VIII , 2005 , 0899-N07-02
Copyright
Copyright © Materials Research Society 2006

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