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Interaction of Hf Precursor with H2O-terminated Si(001): First Principles Study

Published online by Cambridge University Press:  31 January 2011

Dae-Hyun Kim ,
Dae-Hee Kim ,
Hwa-Il Seo  and
Yeong-Cheol Kim
Dae-Hyun Kim
Affiliation:
dehyunk@gmail.com, Korea University of Technology and Education, Department of Materials Engineering, Chonan, Korea, Republic of
Dae-Hee Kim
Affiliation:
arttrack@kut.ac.kr, Korea University of Technology and Education, Department of Materials Engineering, Chonan, Korea, Republic of
Hwa-Il Seo
Affiliation:
hiseo@kut.ac.kr, Korea University of Technology and Education, School of Information Technology, Chonan, Korea, Republic of
Yeong-Cheol Kim
Affiliation:
yckim@kut.ac.kr, Korea University of Technology and Education, Department of Materials Engineering, Chonan, Korea, Republic of
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Abstract

We investigated the reaction of HfCl4 molecules with a H2O terminated Si (001)-2×1 surface using density functional theory to understand the initial stage of atomic layer deposition (ALD) of HfO2. Half monolayer of H2O molecules were adsorbed on the buckled-down Si atoms of the Si dimers of the Si (001)-2×1 surface below the dissociation temperature of H2O and were dissociated into H and OH at room temperature. This process could make uniform and well-aligned −H and −OH’s on the Si (001) substrate. The reaction of a HfCl4 molecule was more favorable with -OH than -H. The reaction of the HfCl4 molecule with the -OH generated a HCl molecule, and the remaining HfCl3 was attached to the O atom. The first reaction of the HfCl4 molecule with −OH produced 0.21 eV energy benefit. The reaction of the second HfCl4 molecule with the most adjacent −OH of the first one produced 0.28 eV energy benefit. The third and fourth molecules showed same tendency with the first and second ones. The energy differences of the fifth and sixth HfCl4 reactions were -0.01 eV, 0.06 eV, respectively. Therefore, we found that the saturation Hf coverage was approximately 5/8 of the available −OH's, which was 2.08 × 1014 Hf/cm2. The result was well-matched with the experimental study of other group.

Keywords

simulationatomic layer depositionchemical reaction
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1155: Symposium C – CMOS Gate-Stack Scaling–Materials, Interfaces and Reliability Implications , 2009 , 1155-C01-05
Copyright
Copyright © Materials Research Society 2009

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