Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular
Antonios Raptakis1, Arezoo Dianat2, Alexander Croy2
1Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany. alexander.croy@tu-dresden.de and Max Planck Institute for the Physics of Complex Systems, 01187 Dresden, Germany.
Abstract:
Two-dimensional Covalent Organic Frameworks (2D COFs) have attracted a lot of interest because of their potential for a broad range of applications. Different combinations of their molecular building blocks can lead to new materials with different physical and chemical properties. In this study, the elasticity of different single-layer tetrabenzoporphyrin (H2-TBPor) and phthalocyanine (H2-Pc) based 2D COFs is numerically investigated using a density-functional based tight-binding approach. Specifically, we calculate the 2D bulk modulus and the equivalent spring constants of the respective molecular building-blocks. Using a spring network model we are able to predict the 2D bulk modulus based on the properties of the isolated molecules. This provides a path to optimize elastic properties of 2D COFs.
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