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COF-JPC_C-resubmit1-final.docx (44.35 MB)
Molecular Recognition and Band Alignment in 3-D Covalent Organic Frameworks for Co-Crystalline Organic Photovoltaics
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
Covalent organic frameworks (COFs) have emerged as versatile, functional materials comprised of low-cost molecular building blocks. The permanent porosity, long-range order, and high surface area of 3D-COFs permit co-crystallization with other materials driven by supramolecular interactions. We designed a new subphthalocyanine-based 3-D covalent organic framework (NEUCOF1) capable of forming co-crystals with fullerene (C60) via periodic ball-and-socket binding motifs. The high co-crystalline surface area and long-range order of NEUCOF1 eliminates the typical surface area vs. structural order trade-off in organic photovoltaics (OPVs). We used plane-wave density functional theory (PBE) to minimize NEUCOF1 and NEUCOF1–C60 co-crystals and determine their electronic band structures. Molecular dynamics (MD) simulations showed that NEUCOF1–C60 is likely to be stable up to 350 K. The band structures at 0 and 350 K suggest that charge transfer to the C60 acceptors is favorable and that directional charge transport is possible for these co-crystalline OPVs.