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The Competitive Reactions in Atomic Layer Deposition of HfO2, ZrO2 and Al2O3 on Hydroxylated Si(100) Surfaces: A Density Functional Theory Study

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Abstract:

The competitive reactions in atomic layer deposition (ALD) of HfO2, ZrO2 and Al2O3 on the hydroxylated Si(100) surfaces are investigated by using density functional theory. The surface reactions in ALD of HfO2 and ZrO2 show large similarities in energetics and geometrical structures. However, both of them show discrepancies with the surface reactions in ALD of Al2O3. In addition, by comparing with the self-termination reactions, we could find that the further growth reactions are both kinetically and thermodynamically more favorable in ALD of HfO2, ZrO2 and Al2O3.

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Periodical:

Materials Science Forum (Volumes 675-677)

Pages:

1249-1252

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.675-677.1249

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Online since:

February 2011

Authors:

Jie Ren, Guang Fen Zhou

Keywords:

Atomic Layer Deposition (ALD), Density Function Theory (DFT), High-k Dielectrics

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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