Computational design of silicon suboxides: Chemical and mechanical forces on the atomic scale

Anatoli Korkin; Rodney J. Bartlett; V. V. Karasiev; J. C. Greer; T. M. Henderson; Gennadi Bersuker

doi:10.1007/s10820-006-9010-4

Computational design of silicon suboxides: Chemical and mechanical forces on the atomic scale

Anatoli Korkin, Rodney J. Bartlett, V. V. Karasiev, J. C. Greer, T. M. Henderson, Gennadi Bersuker

Research output: Journal Publication › Article › peer-review

2 Citations (Scopus)

Abstract

Silicon suboxides play an important role in different industrial applications, particularly in the form of the Si-SiO₂ interface, which is one of the key elements in present day microelectronics and potentially in future nano-electronics as well. This paper focuses on the chemical and mechanical effects related to the existence of different oxidation states of Si atoms in SiO _x systems with various Si:O composition and topology, such as O atoms in Si, the Si-SiO₂ interface, and O vacancies in SiO₂. We compare the stress-strain relation in SiO ₂ interfaces with (100), (111) and (110) surfaces, the relative stability of oxygen vacancies at different locations in Si-SiO₂ layers and defects in Si and SiO₂ crystals related to O migration. Our study is based on ab initio computations of molecular and periodic systems with both localized and plane wave basis sets.

Original language	English
Pages (from-to)	185-200
Number of pages	16
Journal	Journal of Computer-Aided Materials Design
Volume	13
Issue number	1-3
DOIs	https://doi.org/10.1007/s10820-006-9010-4
Publication status	Published - Oct 2006
Externally published	Yes

Keywords

Chemical and mechanical stress
Density functional theory
Periodic systems
SiO interfaces
Silicon suboxides

ASJC Scopus subject areas

General Materials Science
Computer Science Applications
Computational Theory and Mathematics

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1007/s10820-006-9010-4

Cite this

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title = "Computational design of silicon suboxides: Chemical and mechanical forces on the atomic scale",

abstract = "Silicon suboxides play an important role in different industrial applications, particularly in the form of the Si-SiO2 interface, which is one of the key elements in present day microelectronics and potentially in future nano-electronics as well. This paper focuses on the chemical and mechanical effects related to the existence of different oxidation states of Si atoms in SiO x systems with various Si:O composition and topology, such as O atoms in Si, the Si-SiO2 interface, and O vacancies in SiO2. We compare the stress-strain relation in SiO 2 interfaces with (100), (111) and (110) surfaces, the relative stability of oxygen vacancies at different locations in Si-SiO2 layers and defects in Si and SiO2 crystals related to O migration. Our study is based on ab initio computations of molecular and periodic systems with both localized and plane wave basis sets.",

keywords = "Chemical and mechanical stress, Density functional theory, Periodic systems, SiO interfaces, Silicon suboxides",

author = "Anatoli Korkin and Bartlett, {Rodney J.} and Karasiev, {V. V.} and Greer, {J. C.} and Henderson, {T. M.} and Gennadi Bersuker",

note = "Funding Information: This work has been supported in part by the US National Science Foundation via an ITR grant DMR-0325553, by a Science Foundation Ireland Investigator Award and E.T.S Walton fellowship to RJB. We are grateful to A. Pasquarello and M.W.C. Dharma-Wardana for providing the structures of the interface models to us.",

year = "2006",

month = oct,

doi = "10.1007/s10820-006-9010-4",

language = "English",

volume = "13",

pages = "185--200",

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T2 - Chemical and mechanical forces on the atomic scale

AU - Korkin, Anatoli

AU - Bartlett, Rodney J.

AU - Karasiev, V. V.

AU - Greer, J. C.

AU - Henderson, T. M.

AU - Bersuker, Gennadi

N1 - Funding Information: This work has been supported in part by the US National Science Foundation via an ITR grant DMR-0325553, by a Science Foundation Ireland Investigator Award and E.T.S Walton fellowship to RJB. We are grateful to A. Pasquarello and M.W.C. Dharma-Wardana for providing the structures of the interface models to us.

PY - 2006/10

Y1 - 2006/10

N2 - Silicon suboxides play an important role in different industrial applications, particularly in the form of the Si-SiO2 interface, which is one of the key elements in present day microelectronics and potentially in future nano-electronics as well. This paper focuses on the chemical and mechanical effects related to the existence of different oxidation states of Si atoms in SiO x systems with various Si:O composition and topology, such as O atoms in Si, the Si-SiO2 interface, and O vacancies in SiO2. We compare the stress-strain relation in SiO 2 interfaces with (100), (111) and (110) surfaces, the relative stability of oxygen vacancies at different locations in Si-SiO2 layers and defects in Si and SiO2 crystals related to O migration. Our study is based on ab initio computations of molecular and periodic systems with both localized and plane wave basis sets.

AB - Silicon suboxides play an important role in different industrial applications, particularly in the form of the Si-SiO2 interface, which is one of the key elements in present day microelectronics and potentially in future nano-electronics as well. This paper focuses on the chemical and mechanical effects related to the existence of different oxidation states of Si atoms in SiO x systems with various Si:O composition and topology, such as O atoms in Si, the Si-SiO2 interface, and O vacancies in SiO2. We compare the stress-strain relation in SiO 2 interfaces with (100), (111) and (110) surfaces, the relative stability of oxygen vacancies at different locations in Si-SiO2 layers and defects in Si and SiO2 crystals related to O migration. Our study is based on ab initio computations of molecular and periodic systems with both localized and plane wave basis sets.

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KW - Density functional theory

KW - Periodic systems

KW - SiO interfaces

KW - Silicon suboxides

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SN - 0928-1045

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EP - 200

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JF - Journal of Computer-Aided Materials Design

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ER -

Computational design of silicon suboxides: Chemical and mechanical forces on the atomic scale

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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