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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

revised on 24.03.2020, 11:50 and posted on 24.03.2020, 13:15 by Jordan M Cox, Bradley Mileson, Ananthan Sadagopan, Steven Lopez
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.


Email Address of Submitting Author


Northeastern University


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest.

Version Notes

This is the second version and submitted for peer-review in J Phys Chem C