Abstract Copper (Cu), during the chemical mechanical polishing (CMP) of barrier layer, was associated with several challenges, one of which is to screen slurries required to address the corrosion of Cu. A large number of CMP studies have proved the effectiveness of inhibitors on Cu, but the passivation mechanism is not clear from the perspective of atoms, which needs further confirmation by computational chemistry. In this study, 2,2’-[[(Methyl-1H-benzotriazol-1-yl)methyl]imino]bisethanol (TT-LYK) and potassium oleate (PO) as inhibitors for Cu were widely investigated by experimental and density functional theory (DFT) methods. The CMP experiments and potentiodynamic polarization data showed that both of them were mixed - type corrosion inhibitors with significant corrosion inhibition ability on Cu. Besides, the combination of TT-LYK and PO exhibited excellent performance in suppressing the Cu corrosion, which were well prove by the surface morphology, single frequency electrochemical impedance spectroscopy (EIS) and X-ray photoelectron spectroscopy (XPS) measurements. In addition, DFT calculation show that TT-LYK and PO were adsorbed on the Cu surface by the Cu-N bonds and Cu-O bonds at the bridge site, respectively, thereby obtaining the most stable configuration. This work is conducive to elucidate the role of corrosion inhibitors from a micro level.

中文翻译：

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2,2'-[[(Methyl-1H-benzotriazol-1-yl)methyl]imino]双乙醇和油酸钾对H2O2碱性浆液中铜的协同抑制作用及密度泛函理论研究

摘要 铜 (Cu) 在阻挡层的化学机械抛光 (CMP) 过程中面临着若干挑战，其中之一是筛选解决铜腐蚀所需的浆料。大量的CMP研究已经证明了抑制剂对Cu的有效性，但从原子的角度看钝化机制尚不明确，需要通过计算化学进一步证实。在这项研究中，2,2'-[[(Methyl-1H-benzotriazol-1-yl)methyl]imino]双乙醇 (TT-LYK) 和油酸钾 (PO) 作为 Cu 的抑制剂被广泛地通过实验和密度泛函研究理论（DFT）方法。CMP实验和动电位极化数据表明，它们都是混合型缓蚀剂，对Cu具有显着的缓蚀能力。除了，TT-LYK 和 PO 的组合在抑制 Cu 腐蚀方面表现出优异的性能，这通过表面形貌、单频电化学阻抗谱 (EIS) 和 X 射线光电子能谱 (XPS) 测量得到了很好的证明。此外，DFT 计算表明，TT-LYK 和 PO 分别通过桥位的 Cu-N 键和 Cu-O 键吸附在 Cu 表面，从而获得最稳定的构型。这项工作有利于从微观层面阐明缓蚀剂的作用。DFT计算表明，TT-LYK和PO分别通过桥位的Cu-N键和Cu-O键吸附在Cu表面，从而获得最稳定的构型。这项工作有利于从微观层面阐明缓蚀剂的作用。DFT计算表明，TT-LYK和PO分别通过桥位的Cu-N键和Cu-O键吸附在Cu表面，从而获得最稳定的构型。这项工作有利于从微观层面阐明缓蚀剂的作用。