Analysis and 3D modelling of percolated conductive networks in nanoparticle-based thin films
A methodology to model the percolated conductive network in nanoparticle-based thin films, synthesized by means of a magnetron-based gas aggregation source, was developed and validated. Two differently sized copper oxide nanoparticles were produced by varying the diameter of the exit orifice. Compre...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-01-01
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| Series: | Applied Surface Science Advances |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S266652392400117X |
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| author | Stanislav Haviar Benedikt Prifling Tomáš Kozák Kalyani Shaji Tereza Košutová Šimon Kos Volker Schmidt Jiří Čapek |
| author_facet | Stanislav Haviar Benedikt Prifling Tomáš Kozák Kalyani Shaji Tereza Košutová Šimon Kos Volker Schmidt Jiří Čapek |
| author_sort | Stanislav Haviar |
| collection | DOAJ |
| description | A methodology to model the percolated conductive network in nanoparticle-based thin films, synthesized by means of a magnetron-based gas aggregation source, was developed and validated. Two differently sized copper oxide nanoparticles were produced by varying the diameter of the exit orifice. Comprehensive characterization of these films was performed using scanning electron microscopy, transmission electron microscopy, small-angle X-ray scattering and X-ray diffraction to determine particle morphology, size distribution, porosity, vertical density profiles, and phase composition. Using the experimental data, virtual films were generated through a data-driven stochastic 3D microstructure model that is based on a sphere packing algorithm, where the particle size distribution, porosity and vertical density profile are taken into account. The generated 3D structures have been then refined to cover the effect of oxidation of as-deposited nanoparticles and non-zero roughness of real films. A computational model incorporating a simplified adsorption model was developed to simulate the effects of oxygen adsorption on the surface conductivity of the nanoparticles. Then, the electrical conductivity of the percolated networks in these virtual structures was computed using the finite element method for various partial oxygen pressures. Simulated resistivity values were compared with experimental measurements obtained from four-point probe resistivity measurements conducted under varying oxygen partial pressures at 150°C A discussion of the validity of the model and its ability to cover qualitatively and quantitatively the observed behaviour is included. |
| format | Article |
| id | doaj-art-1c9e77fbc764439d81df5f521c26eb1a |
| institution | Kabale University |
| issn | 2666-5239 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Applied Surface Science Advances |
| spelling | doaj-art-1c9e77fbc764439d81df5f521c26eb1a2025-01-29T05:02:11ZengElsevierApplied Surface Science Advances2666-52392025-01-0125100689Analysis and 3D modelling of percolated conductive networks in nanoparticle-based thin filmsStanislav Haviar0Benedikt Prifling1Tomáš Kozák2Kalyani Shaji3Tereza Košutová4Šimon Kos5Volker Schmidt6Jiří Čapek7Department of Physics and NTIS - European Centre of Excellence, University of West Bohemia, Univerzitní 8, Pilsen, 306 14, Czech Republic; Corresponding author.Institute of Stochastics, Ulm University, Helmholtzstraße 18, Ulm, 89069, GermanyDepartment of Physics and NTIS - European Centre of Excellence, University of West Bohemia, Univerzitní 8, Pilsen, 306 14, Czech RepublicDepartment of Physics and NTIS - European Centre of Excellence, University of West Bohemia, Univerzitní 8, Pilsen, 306 14, Czech RepublicCharles University, Faculty of Mathematics and Physics, Department of Condensed Matter Physics, Ke Karlovu 5, 121 16, Prague, Czech RepublicDepartment of Physics and NTIS - European Centre of Excellence, University of West Bohemia, Univerzitní 8, Pilsen, 306 14, Czech RepublicInstitute of Stochastics, Ulm University, Helmholtzstraße 18, Ulm, 89069, GermanyDepartment of Physics and NTIS - European Centre of Excellence, University of West Bohemia, Univerzitní 8, Pilsen, 306 14, Czech RepublicA methodology to model the percolated conductive network in nanoparticle-based thin films, synthesized by means of a magnetron-based gas aggregation source, was developed and validated. Two differently sized copper oxide nanoparticles were produced by varying the diameter of the exit orifice. Comprehensive characterization of these films was performed using scanning electron microscopy, transmission electron microscopy, small-angle X-ray scattering and X-ray diffraction to determine particle morphology, size distribution, porosity, vertical density profiles, and phase composition. Using the experimental data, virtual films were generated through a data-driven stochastic 3D microstructure model that is based on a sphere packing algorithm, where the particle size distribution, porosity and vertical density profile are taken into account. The generated 3D structures have been then refined to cover the effect of oxidation of as-deposited nanoparticles and non-zero roughness of real films. A computational model incorporating a simplified adsorption model was developed to simulate the effects of oxygen adsorption on the surface conductivity of the nanoparticles. Then, the electrical conductivity of the percolated networks in these virtual structures was computed using the finite element method for various partial oxygen pressures. Simulated resistivity values were compared with experimental measurements obtained from four-point probe resistivity measurements conducted under varying oxygen partial pressures at 150°C A discussion of the validity of the model and its ability to cover qualitatively and quantitatively the observed behaviour is included.http://www.sciencedirect.com/science/article/pii/S266652392400117X3D microstructure modellingNanoparticle-based thin filmsPercolated conductive networksMagnetron-based gas aggregation cluster sourceAdsorption model |
| spellingShingle | Stanislav Haviar Benedikt Prifling Tomáš Kozák Kalyani Shaji Tereza Košutová Šimon Kos Volker Schmidt Jiří Čapek Analysis and 3D modelling of percolated conductive networks in nanoparticle-based thin films Applied Surface Science Advances 3D microstructure modelling Nanoparticle-based thin films Percolated conductive networks Magnetron-based gas aggregation cluster source Adsorption model |
| title | Analysis and 3D modelling of percolated conductive networks in nanoparticle-based thin films |
| title_full | Analysis and 3D modelling of percolated conductive networks in nanoparticle-based thin films |
| title_fullStr | Analysis and 3D modelling of percolated conductive networks in nanoparticle-based thin films |
| title_full_unstemmed | Analysis and 3D modelling of percolated conductive networks in nanoparticle-based thin films |
| title_short | Analysis and 3D modelling of percolated conductive networks in nanoparticle-based thin films |
| title_sort | analysis and 3d modelling of percolated conductive networks in nanoparticle based thin films |
| topic | 3D microstructure modelling Nanoparticle-based thin films Percolated conductive networks Magnetron-based gas aggregation cluster source Adsorption model |
| url | http://www.sciencedirect.com/science/article/pii/S266652392400117X |
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