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Impact of the Surrounding Network on the Si-O Bond-Breakage Energetics

Published online by Cambridge University Press:  31 January 2011

Stanislav Tyaginov ,
Viktor Sverdlov ,
Wolfgang Gös ,
Philipp Scwaha ,
Rene Heinzl ,
Franz Stimpfl  and
Tibor Grasser
Stanislav Tyaginov
Affiliation:
tyaginov@iue.tuwien.ac.at, Vienna University of Technology, Institute for Microelectronics, Vienna, Vienna, Austria
Viktor Sverdlov
Affiliation:
sverdlov@iue.tuwien.ac.at, Vienna University of Technology, Institute for Microelectronics, Vienna, Vienna, Austria
Wolfgang Gös
Affiliation:
goes@iue.tuwien.ac.at, Vienna University of Technology, Institute for Microelectronics, Vienna, Austria
Philipp Scwaha
Affiliation:
schwaha@iue.tuwien.ac.at, Vienna University of Technology, Institute for Microelectronics, Vienna, Vienna, Austria
Rene Heinzl
Affiliation:
heinzl@iue.tuwien.ac.at, Vienna University of Technology, Institute for Microelectronics, Vienna, Vienna, Austria
Franz Stimpfl
Affiliation:
Stimpfl@iue.tuwien.ac.at, Vienna University of Technology, Institute for Microelectronics, Vienna, Vienna, Austria
Tibor Grasser
Affiliation:
grasser@iue.tuwien.ac.at, Vienna University of Technology, Institute for Microelectronics, Vienna, Vienna, Austria
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Abstract

We extend the McPherson Model for silicon-oxygen bond-breakage derived for a single SiO4 tetrahedron to capture the influence of the whole lattice. Several pair-wise potentials have been compared in the model including Mie-Grüneisen as well as diverse forms of TTAM/BKS. The contribution of the whole lattice substantially increases the activation energy for the Si-O bond rupture. The corresponding small transition rate of a non-distorted Si-O bond suggests that the interaction with the electric field alone can not be responsible for the bond-breakage and the contribution of other components such as energy delivered by particles and/or bond weakening is required.ü

Keywords

simulationdielectricoxide
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1177: Symposium Z – Computational Nanoscience–How to Exploit Synergy between Predictive Simulations and Experiment , 2009 , 1177-Z08-02
Copyright
Copyright © Materials Research Society 2009

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