| Ta2O5在Si(100)表面原子层沉积反应机理的密度泛函研究 |
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| 引用本文： | 任杰,周广芬,郭子成,张卫.Ta2O5在Si(100)表面原子层沉积反应机理的密度泛函研究[J].高等学校化学学报,2009,30(11):2279-2283. |
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| 作者姓名： | 任杰 周广芬 郭子成 张卫 |
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| 作者单位： | 1. 河北科技大学理学院, 石家庄 050018;
2. 复旦大学微电子学系, 专用集成电路与系统国家重点实验室, 上海 200433 |
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| 基金项目： | 国家自然科学基金，河北科技大学杰出青年基金 |
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| 摘 要： | 采用密度泛函方法研究了以TaCl5和H2O作为前驱体在硅表面原子层沉积(ALD) Ta2O5的初始反应机理. Ta2O5的原子层沉积过程包括两个连续的“半反应”, 即TaCl5和H2O“半反应”. 两个“半反应”都经历了一个相似的吸附中间体反应路径. 通过H钝化和羟基预处理硅表面反应能量的比较发现, TaCl5在羟基预处理硅的表面反应是热力学和动力学都更加有利的反应. 另外, 从能量上看, H2O的“半反应”不容易向生成产物的方向进行.
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| 关 键 词： | 密度泛函理论 原子层沉积 氧化钽 |
| 收稿时间： | 2008-09-24 |
Density Functional Theory Study on the Surface Reaction Mechanism of Atomic Layer Deposited Ta_2O_5 on Si(100) Surfaces |
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| REN Jie,ZHOU Guang-Fen,GUO Zi-Cheng,ZHANG Wei.Density Functional Theory Study on the Surface Reaction Mechanism of Atomic Layer Deposited Ta_2O_5 on Si(100) Surfaces[J].Chemical Research In Chinese Universities,2009,30(11):2279-2283. |
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| Authors: | REN Jie ZHOU Guang-Fen GUO Zi-Cheng ZHANG Wei |
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| Institution: | 1. College of Science, Hebei University of Science and Technology, Shijiazhuang 050018, China;
2. State Key Laboratory of Application Specific Integrated Circuits and System, Department of Microelectronics, Fudan University, Shanghai 200433, China |
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| Abstract: | The surface reaction mechanism of atomic layer deposited(ALD) Ta2O5 on silicon surfaces was studied via density functional theory.The ALD process is designed into two sequential half-reactions,i.e.,TaCl5 and H2O half-reactions.Both of them proceed through an analogous trapping-mediated mechanism.By comparing with the reactions of TaCl5 on the H-terminated silicon surfaces,we find that it is both kinetically and thermodynamically more favorable for the reactions of TaCl5 on the hydroxylated silicon surfaces.... |
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| Keywords: | Density functional theory Atomic layer deposition Tantalum pentoxide |
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