Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering
Abstract To understand the interfacial bond formation between polycarbonate (PC) and magnetron‐sputtered metal nitride thin films, PC | X interfaces (X = AlN, TiN, (Ti,Al)N) are comparatively investigated by ab initio simulations as well as X‐ray photoelectron spectroscopy. The simulations predict s...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2023-10-01
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| Series: | Advanced Materials Interfaces |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/admi.202300215 |
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| author | Lena Patterer Pavel Ondračka Dimitri Bogdanovski Stanislav Mráz Soheil Karimi Aghda Peter J. Pöllmann Yu‐Ping Chien Jochen M. Schneider |
| author_facet | Lena Patterer Pavel Ondračka Dimitri Bogdanovski Stanislav Mráz Soheil Karimi Aghda Peter J. Pöllmann Yu‐Ping Chien Jochen M. Schneider |
| author_sort | Lena Patterer |
| collection | DOAJ |
| description | Abstract To understand the interfacial bond formation between polycarbonate (PC) and magnetron‐sputtered metal nitride thin films, PC | X interfaces (X = AlN, TiN, (Ti,Al)N) are comparatively investigated by ab initio simulations as well as X‐ray photoelectron spectroscopy. The simulations predict significant differences at the interface as N and Ti form bonds with all functional groups of the polymer, while Al reacts selectively only with the carbonate group of pristine PC. In good agreement with simulations, experimental data reveal that the PC | AlN and the PC | (Ti,Al)N interfaces are mainly defined by interfacial C─N bonds, whereas for PC | TiN, the interface formation is also characterized by numerous C─Ti and (C─O)─Ti bonds. Bond strength calculations combined with the measured interfacial bond density indicate the strongest interface for PC | (Ti,Al)N followed by PC | AlN, whereas the weakest is predicted for PC | TiN due to its lower density of strong interfacial C─N bonds. This study shows that the employed computational strategy enables prediction of the interfacial bond formation between PC and metal nitrides and that it is reasonable to assume that the research strategy proposed herein can be readily adapted to other organic | inorganic interfaces. |
| first_indexed | 2024-03-11T18:16:16Z |
| format | Article |
| id | doaj.art-764b2a33d3d0404083006750e0549b7a |
| institution | Directory Open Access Journal |
| issn | 2196-7350 |
| language | English |
| last_indexed | 2024-03-11T18:16:16Z |
| publishDate | 2023-10-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Advanced Materials Interfaces |
| spelling | doaj.art-764b2a33d3d0404083006750e0549b7a2023-10-16T07:13:51ZengWiley-VCHAdvanced Materials Interfaces2196-73502023-10-011029n/an/a10.1002/admi.202300215Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron SputteringLena Patterer0Pavel Ondračka1Dimitri Bogdanovski2Stanislav Mráz3Soheil Karimi Aghda4Peter J. Pöllmann5Yu‐Ping Chien6Jochen M. Schneider7Materials Chemistry RWTH Aachen University Kopernikusstr. 10 52074 Aachen GermanyDepartment of Physical Electronics Faculty of Science Masaryk University Kotlářská 2Brno61137Czech RepublicMaterials Chemistry RWTH Aachen University Kopernikusstr. 10 52074 Aachen GermanyMaterials Chemistry RWTH Aachen University Kopernikusstr. 10 52074 Aachen GermanyMaterials Chemistry RWTH Aachen University Kopernikusstr. 10 52074 Aachen GermanyMaterials Chemistry RWTH Aachen University Kopernikusstr. 10 52074 Aachen GermanyMaterials Chemistry RWTH Aachen University Kopernikusstr. 10 52074 Aachen GermanyMaterials Chemistry RWTH Aachen University Kopernikusstr. 10 52074 Aachen GermanyAbstract To understand the interfacial bond formation between polycarbonate (PC) and magnetron‐sputtered metal nitride thin films, PC | X interfaces (X = AlN, TiN, (Ti,Al)N) are comparatively investigated by ab initio simulations as well as X‐ray photoelectron spectroscopy. The simulations predict significant differences at the interface as N and Ti form bonds with all functional groups of the polymer, while Al reacts selectively only with the carbonate group of pristine PC. In good agreement with simulations, experimental data reveal that the PC | AlN and the PC | (Ti,Al)N interfaces are mainly defined by interfacial C─N bonds, whereas for PC | TiN, the interface formation is also characterized by numerous C─Ti and (C─O)─Ti bonds. Bond strength calculations combined with the measured interfacial bond density indicate the strongest interface for PC | (Ti,Al)N followed by PC | AlN, whereas the weakest is predicted for PC | TiN due to its lower density of strong interfacial C─N bonds. This study shows that the employed computational strategy enables prediction of the interfacial bond formation between PC and metal nitrides and that it is reasonable to assume that the research strategy proposed herein can be readily adapted to other organic | inorganic interfaces.https://doi.org/10.1002/admi.202300215ab initio molecular dynamicsbonding analysisdensity functional theorypolycarbonatesputter deposition(Ti,Al) N |
| spellingShingle | Lena Patterer Pavel Ondračka Dimitri Bogdanovski Stanislav Mráz Soheil Karimi Aghda Peter J. Pöllmann Yu‐Ping Chien Jochen M. Schneider Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering Advanced Materials Interfaces ab initio molecular dynamics bonding analysis density functional theory polycarbonate sputter deposition (Ti,Al) N |
| title | Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering |
| title_full | Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering |
| title_fullStr | Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering |
| title_full_unstemmed | Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering |
| title_short | Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering |
| title_sort | correlative theoretical and experimental study of the polycarbonate x interfacial bond formation x aln tin ti al n during magnetron sputtering |
| topic | ab initio molecular dynamics bonding analysis density functional theory polycarbonate sputter deposition (Ti,Al) N |
| url | https://doi.org/10.1002/admi.202300215 |
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