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Quantum chemical study of adsorption and dissociation of HfCl4 and H2O on Ge/Si(100) − (2×1): Initial stage of atomic layer deposition of HfO2 on SiGe surface

Published online by Cambridge University Press:  01 March 2005

Wei Chen ,
David Wei Zhang ,
Jie Ren ,
Hong-Liang Lu ,
Jian-Yun Zhang ,
Min Xu ,
Ji-Tao Wang  and
Li-Kong Wang
Wei Chen
Affiliation:
State Key Laboratory of ASIC & System, Department of Microelectronics, Fudan University, Shanghai 200433, People's Republic of China
David Wei Zhang*
Affiliation:
State Key Laboratory of ASIC & System, Department of Microelectronics, Fudan University, Shanghai 200433, People's Republic of China
Jie Ren
Affiliation:
State Key Laboratory of ASIC & System, Department of Microelectronics, Fudan University, Shanghai 200433, People's Republic of China
Hong-Liang Lu
Affiliation:
State Key Laboratory of ASIC & System, Department of Microelectronics, Fudan University, Shanghai 200433, People's Republic of China
Jian-Yun Zhang
Affiliation:
State Key Laboratory of ASIC & System, Department of Microelectronics, Fudan University, Shanghai 200433, People's Republic of China
Min Xu
Affiliation:
State Key Laboratory of ASIC & System, Department of Microelectronics, Fudan University, Shanghai 200433, People's Republic of China
Ji-Tao Wang
Affiliation:
State Key Laboratory of ASIC & System, Department of Microelectronics, Fudan University, Shanghai 200433, People's Republic of China
Li-Kong Wang
Affiliation:
State Key Laboratory of ASIC & System, Department of Microelectronics, Fudan University, Shanghai 200433, People's Republic of China
*
a)Address all correspondence to this author. e-mail: dwzhang@fudan.ac.cn
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Abstract

We investigated adsorption and dissociation of water and HfCl4 on a Ge/Si(100) −(2 × 1) surface with a density-functional theory. The Si–Ge and Ge–Ge homodimers are used to represent the Si1−xGex surface. (i) Water first adsorbs on the bare Ge/Si(100) − (2 × 1) surface and then dissociates into OH and H. The activation energy for adsorption of water on the Ge–Ge homodimer is much higher than that on the Si–Ge heterodimer. (ii) HfCl4 dissociates upon adsorption on the Ge/Si(100) − (2 × 1) surface into HfCl3 and Cl. No net activation barrier exists during the adsorption of HfCl4 on both SiGe surface dimers. The molecular adsorption state is found to be metastable according to the calculation, which implies that the reaction tends to move toward to the product rather than trapping in HfCl4 adsorbed state. The difference in the potential energy surface between reactions on Si–Ge and Ge–Ge dimers is due to different bond strengths.

Keywords

Ab initio calculationDielectricSurface reaction
Type
Articles
Information
Journal of Materials Research , Volume 20 , Issue 3 , March 2005 , pp. 586 - 591
Copyright
Copyright © Materials Research Society 2005

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