Structurally relaxed models of the Si(001)–SiO2interface
作者:
Alfredo Pasquarello,
Mark S. Hybertsen,
Roberto Car,
期刊:
Applied Physics Letters
(AIP Available online 1996)
卷期:
Volume 68,
issue 5
页码: 625-627
ISSN:0003-6951
年代: 1996
DOI:10.1063/1.116489
出版商: AIP
数据来源: AIP
摘要:
We present a first‐principles investigation of the structural properties of two models for the Si(001)–SiO2interface. The models derive from attaching tridymite, a crystalline form of SiO2, to Si(001), and then allowing for full relaxation. These models do not show electronic states in the silicon gap, as required by electrical experiments. They contain the three intermediate oxidation states of silicon, consistent with photoemission experiments. We study bond length and bond angle distributions and measures of local strain. The strain is localized to a transition region at the interface. Strain does not persist in the full oxide. ©1996 American Institute of Physics.
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