Modeling of SiO2/Si(100) interface structure by using extended -Stillinger-Weber potential

Takanobu Watanabe; Iwao Ohdomari

doi:10.1016/S0040-6090(98)01700-3

Modeling of SiO₂/Si(100) interface structure by using extended -Stillinger-Weber potential

Takanobu Watanabe, Iwao Ohdomari

School of Fundamental Science and Engineering

Research output: Contribution to journal › Article › peer-review

35 Citations (Scopus)

Abstract

Large scale modeling of ultrathin SiO₂ films on Si(100) surfaces has been performed using our original potential, which was developed to simulate both Si and SiO₂ crystal systems. A SiO₂ film was formed by layer-by-layer insertion of oxygen atoms into Si-Si bonds in a Si wafer from one of the surfaces. The thickness of the obtained SiO₂ layer was about 17.2 Å, and it showed the presence of the structural transition layer; the average Si-O-Si bond angle becomes smaller in the region closer to the SiO₂/Si interface. The peak of Si-O-Si bond angle distribution is shifted toward a narrower angle from the equilibrium angle of 144°, in agreement with experimental results reported so far.

Original language	English
Pages (from-to)	370-373
Number of pages	4
Journal	Thin Solid Films
Volume	343-344
Issue number	1-2
DOIs	https://doi.org/10.1016/S0040-6090(98)01700-3
Publication status	Published - 1999 Jan 1

Keywords

Computer simulation
Interfaces
Oxidation
Silicon
Silicon oxide

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Surfaces and Interfaces
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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10.1016/S0040-6090(98)01700-3

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title = "Modeling of SiO2/Si(100) interface structure by using extended -Stillinger-Weber potential",

abstract = "Large scale modeling of ultrathin SiO2 films on Si(100) surfaces has been performed using our original potential, which was developed to simulate both Si and SiO2 crystal systems. A SiO2 film was formed by layer-by-layer insertion of oxygen atoms into Si-Si bonds in a Si wafer from one of the surfaces. The thickness of the obtained SiO2 layer was about 17.2 {\AA}, and it showed the presence of the structural transition layer; the average Si-O-Si bond angle becomes smaller in the region closer to the SiO2/Si interface. The peak of Si-O-Si bond angle distribution is shifted toward a narrower angle from the equilibrium angle of 144°, in agreement with experimental results reported so far.",

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AU - Watanabe, Takanobu

AU - Ohdomari, Iwao

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N2 - Large scale modeling of ultrathin SiO2 films on Si(100) surfaces has been performed using our original potential, which was developed to simulate both Si and SiO2 crystal systems. A SiO2 film was formed by layer-by-layer insertion of oxygen atoms into Si-Si bonds in a Si wafer from one of the surfaces. The thickness of the obtained SiO2 layer was about 17.2 Å, and it showed the presence of the structural transition layer; the average Si-O-Si bond angle becomes smaller in the region closer to the SiO2/Si interface. The peak of Si-O-Si bond angle distribution is shifted toward a narrower angle from the equilibrium angle of 144°, in agreement with experimental results reported so far.

AB - Large scale modeling of ultrathin SiO2 films on Si(100) surfaces has been performed using our original potential, which was developed to simulate both Si and SiO2 crystal systems. A SiO2 film was formed by layer-by-layer insertion of oxygen atoms into Si-Si bonds in a Si wafer from one of the surfaces. The thickness of the obtained SiO2 layer was about 17.2 Å, and it showed the presence of the structural transition layer; the average Si-O-Si bond angle becomes smaller in the region closer to the SiO2/Si interface. The peak of Si-O-Si bond angle distribution is shifted toward a narrower angle from the equilibrium angle of 144°, in agreement with experimental results reported so far.

KW - Computer simulation

KW - Interfaces

KW - Oxidation

KW - Silicon

KW - Silicon oxide

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