Quantum Chemical Molecular Dynamics Simulation of the Plasma Etching Processes
Quantum Chemical Molecular Dynamics Simulation of the Plasma Etching Processes
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等离子体蚀刻过程的量子化学分子动力学模拟
DOI：
10.1143/jjap.42.1859
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发表时间：
2003
影响因子：
1.5
通讯作者：
A. Miyamoto
中科院分区：
文献类型：
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作者：
Katsumi Sasata;T. Yokosuka;Hitoshi Kurokawa;S. Takami;M. Kubo;A. Imamura;T. Shinmura;M. Kanoh;P. Selvam;A. Miyamoto
最近，我们报道了一个新的加速量子化学分子动力学程序“颜色”的成功开发，这是基于我们原来的紧束缚理论。这种方法使我们能够进行快速和准确的量子化学分子动力学模拟相比，传统的第一性原理分子动力学方法。在本研究中，“颜色”程序被用来模拟高能CF2自由基到SiO2表面上的轰击。原子键的人口进行了分析，以澄清键断裂和键形成过程中的轰击。结果表明，具有较高动能的CF2自由基的轰击导致Si-O键断裂以及C-O和Si-F键的形成。计算结果与实验结果吻合较好。此外，它也可以推断，从这项研究中，新的加速量子化学分子动力学程序是一个非常有效的工具，以澄清化学反应动力学过程中的等离子体刻蚀。
Recently, we reported the successful development of a new accelerated quantum chemical molecular dynamics program “Colors”, which is based on our original tight-binding theory. This methodology enables us to perform fast and accurate quantum chemical molecular dynamics simulations as compared to the conventional first principles molecular dynamics methods. In the present investigation, “Colors” program is used to simulate the bombardment of an energetic CF2 radical onto a SiO2 surface. Atomic bond populations were analyzed in order to clarify the bond-breaking and bond-formation processes during the bombardment. The results indicate that the bombardment of a CF2 radical with higher kinetic energy led to Si-O bond-breaking as well as to the formation of C-O and Si-F bonds. The results are in good agreement with experimental observations. Furthermore, it can also be deduced from this study that the novel accelerated quantum chemical molecular dynamics program is a very effective tool to clarify the chemical reaction dynamics during the plasma etching processes.
A.Yamada：“Si(111) 表面氧化过程中解吸 SiO2 分子的紧密结合分子动力学模拟”Jpn.J.Appl.Phys.in press。
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