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

Access to Document

10.1016/S0040-6090(98)01700-3

Cite this

@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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U2 - 10.1016/S0040-6090(98)01700-3

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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