Non-equilibrium molecular orbital calculations of Si/SiO<inf>2</inf> interfaces

Schulte, J; Ushio, J; Maruizumi, T

Non-equilibrium molecular orbital calculations of Si/SiO<inf>2</inf> interfaces

Schulte, J

Ushio, J Maruizumi, T

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Publication Type:: Journal Article
Citation:: Thin Solid Films, 2000, 369 (1), pp. 285 - 288
Issue Date:: 2000-07-03

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Field	Value	Language
dc.contributor.author	Schulte, J https://orcid.org/0000-0001-8845-8099	en_US
dc.contributor.author	Ushio, J	en_US
dc.contributor.author	Maruizumi, T	en_US
dc.date.issued	2000-07-03	en_US
dc.identifier.citation	Thin Solid Films, 2000, 369 (1), pp. 285 - 288	en_US
dc.identifier.issn	0040-6090	en_US
dc.identifier.uri	http://hdl.handle.net/10453/8383
dc.description.abstract	A non-equilibrium statistical molecular orbital approach was developed to analyze non-equilibrium configurations in Si/SiO2 heterostructures, improvement of which is necessary to realize superior semiconductor devices. The non-equilibrium molecular orbital Monte-Carlo calculation is applied to Si17O22H24 to sample non-equilibrium structures. From about 1400 configurations generated, 20 non-equilibrium configurations are found to be of same confirmation. In larger interface segments, the performance of the approach degrades to a level where it is necessary to introduce constraints on the number of atoms permitted to explore non-equilibrium positions.	en_US
dc.relation.ispartof	Thin Solid Films	en_US
dc.relation.isbasedon	10.1016/S0040-6090(00)00880-4	en_US
dc.subject.classification	Applied Physics	en_US
dc.title	Non-equilibrium molecular orbital calculations of Si/SiO<inf>2</inf> interfaces	en_US
dc.type	Journal Article
utslib.citation.volume	1	en_US
utslib.citation.volume	369	en_US
utslib.for	0204 Condensed Matter Physics	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	09 Engineering	en_US
utslib.for	10 Technology	en_US
dc.location.activity	ZAO, JAPAN
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	closed_access
pubs.issue	1	en_US
pubs.publication-status	Published	en_US
pubs.volume	369	en_US

Abstract:

A non-equilibrium statistical molecular orbital approach was developed to analyze non-equilibrium configurations in Si/SiO2 heterostructures, improvement of which is necessary to realize superior semiconductor devices. The non-equilibrium molecular orbital Monte-Carlo calculation is applied to Si17O22H24 to sample non-equilibrium structures. From about 1400 configurations generated, 20 non-equilibrium configurations are found to be of same confirmation. In larger interface segments, the performance of the approach degrades to a level where it is necessary to introduce constraints on the number of atoms permitted to explore non-equilibrium positions.

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http://hdl.handle.net/10453/8383