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DS: Fachverband Dünne Schichten

DS 22: 2D Materials 8 (joint session DS/CPP)

DS 22.1: Vortrag

Donnerstag, 8. September 2022, 09:30–09:45, H17

Calculation of Elastic Properties in Monolayer Covalent-Organic Frameworks — •David Bodesheim¹, Antonios Raptakis¹, Jonathan Heinze¹, Arezoo Dianat¹, Robert Biele¹, Alexander Croy², and Gianaurelio Cuniberti¹ — ¹TU Dresden, Dresden, Germany — ²FSU Jena, Jena, Germany

Covalent-Organic Frameworks (COFs) are crystalline porous materials that are based on organic monomeric units, so called building blocks. Through recent experimental progress, mono- and few-layer COF materials have been synthesized, providing a new class of 2D materials.[1,2] From a computational point of view, however, accurately calculating properties of these materials is demanding as their unit cells are usually very big. In this work, we calculate elastic properties for a multitude of 2D COFs in a high-throughput manner. The calculations are based on classical force-fields and are compared with higher level of theory like density functional based tight binding (DFTB). We show how force-fields can be very useful for mechanical property calculation, how their accuracy can be improved, and typical fallacies for 2D COFs. Furthermore, we introduce models to predict mechanical properties from the properties of their monomeric building blocks.[3] This paves the way for accurate multiscale modeling, high-throughput calculations, and materials design with properties on demand.

[1] A. Ortega-Guerrero, et al. ACS Appl. Mater. Interfaces, 13, 22, 26411-26420 (2021).

[3] Z. Wang, et al., Nat. Synth., 1, 69-76 (2022).

[3] A. Raptakis, et al. Nanoscale, 13, 1077 (2021).