Proceedings chapter
English

First-Principles Study of Microscopic Models of the Si(001)-SiO2 interface

Presented atVancouver, August 15-19, 1994
Published inLockwood, David J. (Ed.), 22nd International Conference on the Physics of Semiconductors, vol. 1, p. 612-615
PublisherSingapore : World Scientific
Publication date1995
Abstract

We have studied structural and electronic properties of models of abrupt interfaces between Si(001) and Si0₂ within density functional theory in the local density approximation. We have adopted a model interface between Si and tridymite, a crystalline form of Si0₂, and have allowed for full relaxation. We find structures in which all dangling bonds are saturated. Comparison between calculated and experimental x-ray scattering intensities seems to rule out the tridymite hypothesis. On the other hand, the absence of electronic states in the Si gap indicates that our model interface is a valuable starting point for further investigations.

Citation (ISO format)
PASQUARELLO, Alfredo, HYBERTSEN, Mark S., CAR, Roberto. First-Principles Study of Microscopic Models of the Si(001)-SiO2 interface. In: 22nd International Conference on the Physics of Semiconductors, vol. 1. Lockwood, David J. (Ed.). Vancouver. Singapore : World Scientific, 1995. p. 612–615.
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Proceedings chapter (Published version)
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  • PID : unige:117896
ISBN981022978X
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