Bond Formation at Polycarbonate | X Interfaces (X = Al2O3, TiO2, TiAlO2) Studied by Theory and Experiments

Abstract

Abstract Interfacial bond formation during sputter deposition of metal‐oxide thin films onto polycarbonate (PC) is investigated by ab initio molecular dynamics simulations and X‐ray photoelectron spectroscopy (XPS) analysis of PC|X interfaces (X = Al2O3, TiO2, TiAlO2). Generally, the predicted bond formation is consistent with the experimental data. For all three interfaces, the majority of bonds identified by XPS are (C─O)─metal bonds, whereas C─metal bonds are the minority. Compared to the PC|Al2O3 interface, the PC|TiO2 and PC|TiAlO2 interfaces exhibit a reduction in the measured interfacial bond density by 75 and ∼65%, respectively. Multiplying the predicted bond strength with the corresponding experimentally determined interfacial bond density shows that Al2O3 exhibits the strongest interface with PC, while TiO2 and TiAlO2 exhibit ∼70 and ∼60% weaker interfaces, respectively. This can be understood by considering the complex interplay between the metal‐oxide composition, the bond strength, and the population of bonds formed across the interface.

Keywords

• ab initio molecular dynamics
• density functional theory
• metal oxides
• polycarbonate
• sputter deposition
• X‐ray photoelectron spectroscopy