ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
COF-JPC_C-resubmit1-final.docx (44.35 MB)
0/0

Molecular Recognition and Band Alignment in 3-D Covalent Organic Frameworks for Co-Crystalline Organic Photovoltaics

preprint
revised on 24.03.2020 and posted on 24.03.2020 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.

History

Email Address of Submitting Author

s.lopez@northeastern.edu

Institution

Northeastern University

Country

United States

ORCID For Submitting Author

0000-0002-8418-3638

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

Exports