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Modeling Copper Diffusion in Silicon Oxide, Nitride, and Carbide

Published online by Cambridge University Press:  01 February 2011

Vladimir Zubkov
Affiliation:
LSI Logic Corporation, 3115 Alfred Street, Santa Clara, CA 95054, U.S.A.
Joseph Han
Affiliation:
Departments of Chemical Engineering and Materials Science and Engineering, Stanford University Stanford, CA 94305, U.S.A.
Grace Sun
Affiliation:
LSI Logic Corporation, 3115 Alfred Street, Santa Clara, CA 95054, U.S.A.
Charles Musgrave
Affiliation:
Departments of Chemical Engineering and Materials Science and Engineering, Stanford University Stanford, CA 94305, U.S.A.
Sheldon Aronowitz
Affiliation:
LSI Logic Corporation, 3115 Alfred Street, Santa Clara, CA 95054, U.S.A.
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Abstract

Density functional theory was applied to simulate copper diffusion in silicon oxide, nitride, and carbide (SiOx, SiNx, SiCx). Because copper drift into oxide is significantly enhanced by negative bias, copper ions are the active diffusing species. Clusters and, in some cases supercells, modeling various ring configurations of the amorphous networks of silicon oxide, nitride, and carbide were employed. Interactions of both neutral copper and its cation, Cu+, with the network were explored. Calculations revealed a strong binding of Cu+ to SiOx, SiCx, and SiNx in contrast with neutral Cu. The Cu+ attraction to carbide clusters is significantly lower than to SiOx and SiNx, explaining the effective barrier properties of SiCx. The estimated lower bounds for activation energies for Cu+ hops between stable ring clusters of SiOx and SiNx are similar. This implies that the difference in Cu diffusion properties between oxides and nitrides is likely due to a higher percentage of large rings in amorphous oxides compared with nitrides. An approach to increasing the resistance of oxides to Cu+ diffusion is suggested.

Type
Research Article
Copyright
Copyright © Materials Research Society 2002

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