Initial Growth Mechanism Of Atomic Layer Deposition Of Zno On The Hydroxylated Si(100)-2×1: A Density Functional Theory Study

Jie Ren

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Initial Growth Mechanism Of Atomic Layer Deposition Of Zno On The Hydroxylated Si(100)-2×1: A Density Functional Theory Study

机译：羟基化Si（100）-2×1上Zno原子层沉积的初始生长机理：密度泛函理论研究

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Density functional theory (DFT) is employed to investigate the initial growth mechanism of atomic layer deposition (ALD) of ZnO on the hydroxylated silicon surfaces. Both the diethylzinc (DEZn) and the H_2O half-reactions proceed through an analogous trapping-mediated mechanism. By comparison of the reactions on silicon surfaces with single and double hydroxyl sites, we find that the existence of neighboring hydroxyl can facilitate the adsorption of DEZn and lower the activation barrier. Also, we find that it is both thermodynamically and kinetically more favorable for the reactions on silicon surfaces with double hydroxyl sites. In addition, calculations show that the DEZn half-reaction is more favorable as compared to the H_2O half-reaction.

机译：采用密度泛函理论（DFT）研究了羟基化硅表面ZnO原子层沉积（ALD）的初始生长机理。二乙基锌（DEZn）和H_2O半反应均通过类似的捕获介导机制进行。通过比较具有单个和两个羟基位点的硅表面上的反应，我们发现相邻羟基的存在可以促进DEZn的吸附并降低活化势垒。而且，我们发现对于在具有双羟基位点的硅表面上的反应，热力学和动力学都更有利。另外，计算表明，与H_2O半反应相比，DEZn半反应更有利。

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来源
《Applied Surface Science》 |2009年第11期|p.5742-5745|共4页
作者
Jie Ren;
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作者单位

College of Science, Hebei University of Science and Technology, Shijiazhuang 050018, China;

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原文格式 PDF
正文语种 eng
中图分类应用物理学;
关键词
density functional theory; zinc oxide; atomic layer deposition; growth mechanism;

机译：密度泛函理论;氧化锌;原子层沉积;生长机理;

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专利

1. Surface reaction mechanism of Y_2O_3 atomic layer deposition on the hydroxylated Si(100)-2 × 1: A density functional theory study [J] . Jie Ren, Guangfen Zhou, Yongqi Hu, Applied Surface Science . 2009,第16期

机译：Y_2O_3原子层在羟基化Si（100）-2×1上的表面反应机理密度泛函理论研究
2. Density functional theory study of initial stage of HfO2 atomic layer deposition on hydroxylated SiO2 surface [J] . Ren J, Zhang YT, Zhang DW Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2007,第1a3期

机译：羟基化SiO2表面HfO2原子层沉积初期的密度泛函理论研究
3. The competitive reactions in atomic layer deposition of HfO_2, ZrO_2 and Al_2O_3on hydroxylated Si(100) surfaces: A density functional theory study [J] . Jie Ren, Guangfen Zhou Materials science forum . 2011,第PTa2期

机译：HfO_2，ZrO_2和Al_2O_3在羟基化Si（100）表面原子层沉积中的竞争反应：密度泛函理论研究
4. The competitive reactions in atomic layer deposition of HfO_2, ZrO_2 and Al_2O_3on hydroxylated Si(100) surfaces: A density functional theory study [C] . Jie Ren, Guangfen Zhou International Forum on Advanced Material Science and Technology;IFAMST-7 . 2011

机译：HfO_2，ZrO_2和Al_2O_3在羟基化Si（100）表面原子层沉积中的竞争反应：密度泛函理论研究
5. Theoretical investigations of the structure and reactivity of the silicon(100) and germanium(100) surfaces: A study with density functional theory. [D] . Foraker, Andrew C. 2001

机译：硅（100）和锗（100）表面的结构和反应性的理论研究：使用密度泛函理论的研究。
6. Density Functional Theory Study of Atomic Layer Deposition of Zinc Oxide on Graphene [O] . Amgad Ahmed Ali, Abdul Manaf Hashim 2015

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7. Mechanism for the atomic layer deposition of copper using diethylzinc as the reducing agent – a density functional theory study using gas phase molecules as a model [O] . Dey Gangotri, Elliott Simon D. 2012

机译：以二乙基锌为还原剂的铜原子层沉积机理–以气相分子为模型的密度泛函理论研究

Initial Growth Mechanism Of Atomic Layer Deposition Of Zno On The Hydroxylated Si(100)-2×1: A Density Functional Theory Study

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