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Structures and Properties of an Ultra-Low-k Material: Classical-molecular-dynamics and First-principles Calculations

Published online by Cambridge University Press:  01 February 2011

Jiro Ushio ,
Tomoyuki Hamada ,
Takahisa Ohno ,
Shin-Ichi Nakao ,
Katsumi Yoneda ,
Manabu Kato  and
Nobuyoshi Kobayashi
Jiro Ushio
Affiliation:
ushio@fsis.iis.u-tokyo.ac.jp, National Institute for Materials Science, Computational Materials Science Center, 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan
Tomoyuki Hamada
Affiliation:
hamada@fsis.iis.u-tokyo.ac.jp, University of Tokyo, Institute of Industrial Science, 4-6-1 Komaba, Meguro-ku, Tokyo, 153-8505, Japan
Takahisa Ohno
Affiliation:
OHNO.Takahiasa@momokusa.nims.go.jp, National Institute for Materials Science, Computational Materials Science Center, 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan
Shin-Ichi Nakao
Affiliation:
nakao@selete.co.jp, Semiconductor Leading Edge Technologies, Inc., 16-1 Onogawa, Tsukuba, Ibaraki, 305-8569, Japan
Katsumi Yoneda
Affiliation:
yoneda@selete.co.jp, Semiconductor Leading Edge Technologies, Inc., 16-1 Onogawa, Tsukuba, Ibaraki, 305-8569, Japan
Manabu Kato
Affiliation:
katou@selete.co.jp, Semiconductor Leading Edge Technologies, Inc., 16-1 Onogawa, Tsukuba, Ibaraki, 305-8569, Japan
Nobuyoshi Kobayashi
Affiliation:
kobayashi3@selete.co.jp, Semiconductor Leading Edge Technologies, Inc., 16-1 Onogawa, Tsukuba, Ibaraki, 305-8569, Japan
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Abstract

We determined the most probable atomistic structure of an ultra-low-k material (k≅ 2.5) by computer simulations. Among the candidate structures generated by a molecular-dynamics calculation, the most probable one that reproduces the observed properties was selected using a first-principles density-functional-theory calculation. The candidate structures consisted of Si-O-Si network with some silicon atoms, each of which had a CH3 group or a hydrogen atom bonded. The structure with CH3 groups but no hydrogen atom reproduced the experimental properties best. This structure was then used to investigate the behaviors of the material irradiated with ultraviolet light.

Keywords

dielectricelectronic materialsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 914: Symposium F – Materials, Technology and Reliability of Low-k Dielectrics and Copper Interconnects , 2006 , 0914-F03-02
Copyright
Copyright © Materials Research Society 2006

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