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Pd Segregation at (001) B2-NiSi/Si Epitaxial Interface Studied by Density Functional Theory

Published online by Cambridge University Press:  01 February 2011

Dae-Hee Kim ,
Hwa-Il Seo  and
Yeong-Cheol Kim
Dae-Hee Kim
Affiliation:
dhshfm@naver.com, Korea University of Technology and Education, Dept. Materials Engineering, 307 Gajeonri Byungchunnmyun, Cheonan, 330-708, Korea, Republic of
Hwa-Il Seo
Affiliation:
hiseo@kut.ac.kr, Korea University of Technology and Education, School of Information Technology, 307 Gajeonri Byungchunnmyun, Cheonan, 330-708, Korea, Republic of
Yeong-Cheol Kim
Affiliation:
yckim@kut.ac.kr, Korea University of Technology and Education, Dept. Materials Engineering, 307 Gajeonri Byungchunnmyun, Cheonan, 330-708, Korea, Republic of
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Abstract

Pd segregation at (001) B2-NiSi/Si epitaxial interface was studied by using density functional theory (DFT). An epitaxial interface between 2×2×4 (001) B2-NiSi supercell and 1×1×2 (001) Si supercell was first constructed by adjusting the lattice parameters of B2-NiSi structure to be matched with those of Si structure. We chose Ni atoms as terminating layer of the B2-NiSi, and an equilibrium gap between the B2-NiSi and Si was calculated to be 1.1 Å. The Ni atoms in the structure moved away from the original positions along z-direction in a systematic way during the energy minimization. Two different Ni sites were identified at the interface and the bulk, respectively. The Ni sites at the interface farther away from the interface were more favorable for Pd substitution.

Keywords

simulationPdinteratomic arrangements
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1079: Symposium N – Materials and Processes for Advanced Interconnects for Microelectronics , 2008 , 1079-N08-01
Copyright
Copyright © Materials Research Society 2008

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