Electronic properties of two-dimensional covalent organic frameworks

The electronic properties of a number of two-dimensional covalent organic frameworks are studied using a combination of density functional theory and quasiparticle theory calculations. The effect of composition and system size on the electronic band gap is systematically considered for a series of systems, using van der Waals corrected density functional theory calculations to determine the effect of a graphene substrate on deposited covalent frameworks. We predict that covalent organic frameworks' (COFs') electronic properties, such as their band gap can be fine tuned by appropriate modifications of their structures, specifically by increasing organic chain-links in the framework. The effect of strain on the electronic properties is also studied. The graphene substrate is shown to not significantly alter the properties of COFs, thereby indicating the robustness of COFs' intrinsic properties for practical applications.