Bond Formation at Polycarbonate | X Interfaces (X = Al2O3, TiO2, TiAlO2) Studied by Theory and Experiments
| Authors | |
|---|---|
| Year of publication | 2024 |
| Type | Article in Periodical |
| Magazine / Source | Advanced Materials Interfaces |
| MU Faculty or unit | |
| Citation | |
| web | https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/admi.202400340 |
| Doi | http://dx.doi.org/10.1002/admi.202400340 |
| Keywords | ab initio molecular dynamics; density functional theory; metal oxides; polycarbonate; sputter deposition; X-ray photoelectron spectroscopy |
| Description | 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. |
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