Density functional theory 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
Density functional theory 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
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DOI：
10.1063/1.1899253
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发表时间：
2005-03
影响因子：
4
通讯作者：
Wei Chen;H. Lu;David-Wei Zhang;Min Xu;Jie Ren;Jian-yun Zhang;Jitao Wang;Li-Kang Wang
中科院分区：
文献类型：
--
作者：
Wei Chen;H. Lu;David-Wei Zhang;Min Xu;Jie Ren;Jian-yun Zhang;Jitao Wang;Li-Kang Wang
用密度泛函理论研究了水和HfCl_4在Ge/Si（100）-（2x 1）表面的吸附和解离. Si-Ge异质二聚体和Ge-Ge同质二聚体被用来表示Si_（1-x）Gex表面。Ge-Ge同二聚体吸附水的活化能远高于Si-Ge异二聚体。没有净活化势垒存在于两个SiGe表面二聚体上的HfCl 4的吸附过程中。硅锗和锗锗二聚体上的反应之间的势能面的差异是由于不同的键强度。还应该注意到，HfCl 4的活化能相当平坦，因此HfCl 4容易在Ge/Si（100）-（2x 1）上吸附和解离。
We have investigated adsorption and dissociation of water and HfCl4 on Ge/Si(100)-(2x1) surface with density functional theory. The Si-Ge heterodimer and Ge-Ge homodimer are employed to represent the Si1-xGex surface. The activation energy for adsorption of water on Ge-Ge homodimer is much higher than that on Si-Ge heterodimer. No net activation barrier exists during the adsorption of HfCl4 on both SiGe surface dimers. The differences in the potential energy surface between reactions on Si-Ge and Ge-Ge dimers are due to different bond strengths. It should also be noticed that the activation energy for HfCl4 is quite flat, thus HfCl4 adsorbs and dissociates on Ge/Si(100)-(2x1) easily.