Title: Iron Intercalated Covalent-Organic Frameworks: First Crystalline Porous Thermoelectric Materials,
Abstract: 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.