Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties

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.