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

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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@article{060c398cec72448989d02b617f36ec56,

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.",

keywords = "Computer simulation, Interfaces, Oxidation, Silicon, Silicon oxide",

author = "Takanobu Watanabe and Iwao Ohdomari",

note = "Funding Information: The authors are grateful to Japan He\x:lett Packard for donation of part of a lvorkstztio:i computer. This work has been supported by a Grant-in-Aid for Scientific Research (Bi from the Ministry of Education. Science and Culture, Japan. and b\, a Research for :he Elture from the Japan Society for the Promotion of Science (JSPS).",

year = "1999",

doi = "10.1016/S0040-6090(98)01700-3",

language = "English",

volume = "343-344",

pages = "370--373",

journal = "Thin Solid Films",

issn = "0040-6090",

publisher = "Elsevier",

number = "1-2",

}

TY - JOUR

T1 - Modeling of SiO2/Si(100) interface structure by using extended -Stillinger-Weber potential

AU - Watanabe, Takanobu

AU - Ohdomari, Iwao

N1 - Funding Information: The authors are grateful to Japan He\x:lett Packard for donation of part of a lvorkstztio:i computer. This work has been supported by a Grant-in-Aid for Scientific Research (Bi from the Ministry of Education. Science and Culture, Japan. and b\, a Research for :he Elture from the Japan Society for the Promotion of Science (JSPS).

PY - 1999

Y1 - 1999

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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DO - 10.1016/S0040-6090(98)01700-3

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VL - 343-344

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EP - 373

JO - Thin Solid Films

JF - Thin Solid Films

SN - 0040-6090

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