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Ab Initio Study of SiC/Metal Polar Interfaces: Relation Between Interface Structure and Schottky-Barrier Height

Published online by Cambridge University Press:  21 March 2011

Shingo Tanaka  and
Masanori Kohyama
Shingo Tanaka
Affiliation:
Department of Materials Physicis, Osaka National Research Institute, Agency of Industrial Science and Technology, 1–8–31 Midorigaoka, Ikeda, Osaka 563–8577, Japan
Masanori Kohyama
Affiliation:
Department of Materials Physicis, Osaka National Research Institute, Agency of Industrial Science and Technology, 1–8–31 Midorigaoka, Ikeda, Osaka 563–8577, Japan
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Abstract

Ab initio calculations of the polar interfaces between thin films of titanium and cubic silicon-carbide (SiC) have been performed by using the first-principles molecular dynamics method. Stable configurations, adhesive energies and Schottky-barrier height (SBH) for the Si-terminated and the C-terminated interfaces are obtained. The C-terminated interface has covalent C-Ti bonds, while the Si-terminated interface has shown metallic nature. Adhesive energy/SBH of the C-terminated interface is larger/smaller than that of the Si-terminated one, respectively. In order to examine a conventional SBH model, work functions of SiC slab with Si and with C surface and Ti slab have been calculated and SBHs have been estimated from the difference of work functions. In estimated SBHs between the interfaces, the relationship depend on the crystal orientation as (111) and (001).

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 640: Symposium H – Silicon Carbide-Materials, Processing, and Devices , 2000 , H5.18
Copyright
Copyright © Materials Research Society 2001

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References

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