Toward Coarse-Grained Elasticity of Single-Layer Covalent Organic Frameworks

Two-dimensional covalent organic frameworks (2D COFs) are an interesting class of 2D materials since their reticular synthesis allows the tailored design structures and functionalities. For many applications mechanical stability performance is important aspect. Here, we use a computational approach involving density-functional based tight-binding method to calculate in-plane elastic properties about 40 COFs with honeycomb lattice. Based on those calculations, develop two coarse-grained descriptions: one spring network second using beams. The models allow us connect COF force constants molecular linker molecules thus enable efficient description deformations. To illustrate this aspect, deformation energy different containing equivalent Stone-Wales defect find very good agreement description.