Ta2O5在Si(100)表面原子层沉积反应机理的密度泛函研究

高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (11): 2279.

Ta2O5在Si(100)表面原子层沉积反应机理的密度泛函研究

任杰1, 周广芬1, 郭子成1, 张卫2

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

收稿日期:2008-09-24 出版日期:2009-11-10 发布日期:2009-11-10
通讯作者: 任杰, 男, 博士, 副教授, 主要从事理论和计算化学研究. E-mail: renjie@fudan.edu.cn; 张卫, 男, 博士, 教授, 主要从事集成电路工艺、半导体材料和器件研究. E-mail: dwzhang@fudan.ac.cn
基金资助:
国家自然科学基金(批准号: 20973052, 60776017)和河北科技大学杰出青年基金(批准号: 2006JC-3)资助.

Density Functional Theory Study on the Surface Reaction Mechanism of Atomic Layer Deposited Ta2O5 on Si(100) Surfaces

REN Jie1*, ZHOU Guang-Fen1, GUO Zi-Cheng1, ZHANG Wei2*

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

Received:2008-09-24 Online:2009-11-10 Published:2009-11-10
Contact: REN Jie1, E-mail: renjie@fudan.edu.cn; ZHANG Wei, E-mail: dwzhang@fudan.ac.cn
Supported by:
国家自然科学基金(批准号: 20973052, 60776017)和河北科技大学杰出青年基金(批准号: 2006JC-3)资助.

摘要/Abstract

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.

关键词: 密度泛函理论; 原子层沉积; 氧化钽

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. In addition, we also find that it is energetically unfavorable for the H2O half-reactions.

Key words: Density functional theory; Atomic layer deposition; Tantalum pentoxide

TrendMD:

任杰1, 周广芬1, 郭子成1, 张卫2. Ta2O5在Si(100)表面原子层沉积反应机理的密度泛函研究. 高等学校化学学报, 2009, 30(11): 2279.

REN Jie1*, ZHOU Guang-Fen1, GUO Zi-Cheng1, ZHANG Wei2*. Density Functional Theory Study on the Surface Reaction Mechanism of Atomic Layer Deposited Ta2O5 on Si(100) Surfaces. Chem. J. Chinese Universities, 2009, 30(11): 2279.