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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 (UB3LYP-D2, i.e., DFT-D) to design boroxine-linked and triazine-linked COFs intercalated with Fe. Keeping the original P–6m2 symmetry of the pristine COF (COF-Fe-0), we have computationally designed seven new COFs by intercalating Fe atoms between two organic layers. The equilibrium structures and electronic properties of both the pristine and Fe-intercalated COF materials are investigated here. We predict that the electronic properties of COFs can be fine-tuned by adding Fe atoms between two organic layers in their structures. Our calculations show that these new intercalated-COFs are promising semiconductors. The effect of Fe atoms on the electronic band structures and density of states (DOSs) has also been investigated using the aforementioned DFT-D method. The contribution of the d-s...

Iron Intercalation in Covalent–Organic Frameworks: A Promising Approach for Semiconductors