Toward Understanding the Adsorption And Inhibition Mechanism of Cu-MBTA Passivation Film on Copper Surface: A Combined Experimental and DFT Investigation

• Published in: Electronic materials letters Vol. 17; no. 1; pp. 109 - 118
• Main Authors: Liu, Mengrui, Yin, Da, Tan, Baimei, Yang, Fan, Sun, Xiaoqin, Gao, Pengcheng, Zhang, Shihao, Wang, Yazhen
• Format: Journal Article
• Language: English
• Published: Seoul The Korean Institute of Metals and Materials 01.01.2021; Springer Nature B.V; 대한금속·재료학회
• Subjects: Adsorption; Benzotriazole; Characterization and Evaluation of Materials; Characterization and Modeling; Chemistry and Materials Science; Citric acid; Condensed Matter Physics; Contact angle; Copper; Density functional theory; Electrochemical impedance spectroscopy; Energy gap; Materials Science; Molecular orbitals; Nanotechnology; Nanotechnology and Microengineering; Optical and Electronic Materials; Original Article - Theory; Passivity; Photoelectrons; Quantum chemistry; Spectrum analysis; Surface chemistry; 전자/정보통신공학; XPS; Cu-MBTA passivation film; Adsorption mechanism; EIS; Density functional theory (DFT)
• ISSN: 1738-8090; 2093-6788
• DOI: 10.1007/s13391-020-00255-8

The adsorption and passivation reactions of 5-methyl benzotriazole (MBTA) with different copper samples (as received, citric acid treated and citric acid and KIO 4 treated) were studied. The experiments were characterized by contact angle measurement, potentiodynamic polarization curve, electrochemical impedance spectroscopy and X-ray photoelectron spectroscopy. The results showed that the adsorption behavior of MBTA on different treated surfaces was different and MBTA was preferentially adsorbed on the surface of citric acid treated copper. Based on the density functional theory, quantum chemical descriptors such as the frontier molecular orbital energies E HOMO , E LUMO and the energy gap between them, molecular electrostatic potential, and Fukui function had been calculated and discussed. The adsorption mechanism of MBTA and copper surface was further revealed, which had positive significance for the corrosion inhibition of copper surface in copper interconnection CMP. Graphic Abstract