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Computationally efficient simulation method for conductivity modeling of 2D-based conductors

: Rizzi, L.; Zienert, A.; Schuster, J.; Köhne, M.; Schulz, S.E.


Computational materials science 161 (2019), S.364-370
ISSN: 0927-0256
Fraunhofer ENAS ()

Macroscopic materials made of two-dimensional components such as flakes of graphene or transition metal dichalcogenides represent a material class with great potential for large-scale applications. Depending on the structure, they can inherit the exceptional properties of the nanoscale building blocks while developing new features on the macroscopic scale. Supported by theoretical considerations and finite element analysis, we developed a network simulation method to model 2D-based electrical conductors. Here, we systematically explain the technical and methodological details of our approach, using the example of graphene-based conductor materials. Apart from the raw material properties, we discuss the importance of homogeneity and internal structure of the material. Our findings are supported by finite element analysis. We demonstrate the application of our method by studying the intricate interaction of several material parameters and the resulting effect on the macroscopic network. Finally, we provide guidelines for adapting our method to different physical situations.