Iron Intercalated Covalent-Organic Frameworks: First Crystalline Porous Thermoelectric Materials

Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to analyze the material properties of boroxine-linked and triazine-linked intercalated-COFs. The effect of Fe atoms on the electronic band structures near the Fermi energy level of the intercalated-COFs have been investigated. The density of states (DOSs) computations have been performed to analyze the material properties of these kind of intercalated-COFs. We predict that COFs's electronic properties can be fine tuned by adding Fe atoms between two organic layers in their structures. The new COFs are predicted to be thermoelectric materials. These intercalated-COFs provide a new strategy to create thermoelectric materials within a rigid porous network in a highly controlled and predictable manner.