Quantum Chemical Molecular Dynamics Studies on the Chemical Mechanical Polishing Process of Cu Surface
Quantum Chemical Molecular Dynamics Studies on the Chemical Mechanical Polishing Process of Cu Surface
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DOI：
10.1143/jjap.42.1897
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发表时间：
2003-04
影响因子：
1.5
通讯作者：
T. Yokosuka;Katsumi Sasata;Hitoshi Kurokawa;S. Takami;M. Kubo;A. Imamura;A. Miyamoto
中科院分区：
文献类型：
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作者：
T. Yokosuka;Katsumi Sasata;Hitoshi Kurokawa;S. Takami;M. Kubo;A. Imamura;A. Miyamoto
采用紧束缚量子化学分子动力学方法研究了铜化学机械抛光（CMP）过程中铜表面氧化反应的动力学行为。我们证实，我们的紧束缚量子化学分子动力学方法与第一性原理参数化可以计算结构，以及与Cu-CMP过程相关的各种分子和固体的电子状态，与密度泛函计算一样准确，而新方法的CPU时间比第一性原理分子动力学计算快约5，000倍。我们采用过氧化氢溶液作为浆料和铜表面作为衬底，模拟铜CMP过程中，使用我们的加速量子化学分子动力学方法。建立了3种模型，分析了浆料pH值和Cu表面米勒面对Cu表面氧化过程动力学行为的影响。我们指出，浆料的pH值强烈影响铜表面的氧化过程。此外，我们澄清了氧化机制取决于铜表面的米勒平面。
The dynamic behavior of the oxidation reaction of the Cu surface during the Cu chemical-mechanical polishing (CMP) process was investigated by a novel tight-binding quantum chemical molecular dynamics method. We confirmed that our tight-binding quantum chemical molecular dynamics method with first-principles parameterization can calculate the structures, and electronic states of various molecules and solids related to the Cu-CMP process as accurately as the density functional calculations, while the CPU time of the new method is around 5,000 times faster than that of the first-principles molecular dynamics calculations. We employed hydrogen peroxide solution as a slurry and the Cu surface as a substrate to simulate the Cu-CMP process by using our accelerated quantum chemical molecular dynamics method. Three types of models were constructed to analyze the effect of the pH of the slurry and Miller plane of the Cu surface on the dynamic behaviors of the oxidation process of the Cu surface. We indicate that the pH of the slurry strongly affects the oxidation process of Cu surface. Moreover, we clarified that the oxidation mechanism depends on the Miller plane of the Cu surfaces.