A light-responsive subphthalocyanine-based 3D covalent organic framework (COF) was designed for applications in organic electronics including organic photovoltaics (OPVs) with synthetic accessibility in mind. Power conversion efficiencies (PCEs) currently exceed 14% and 17% for single junction and tandem devices, respectively. PCEs in these devices are limited by competing effects including structural order, donor-acceptor surface area necessary for charge-separation, and directional charge transport. 3D COFs feature long-range order, which may overcome the structural disorder of bulk heterojunctions. NEUCOF1 includes four C60 binding sites (three peripheral and one large pore) to maximize charge separation efficiencies through intermolecular electronic C60-C60 and C60-NEUCOF1 communication. Plane-wave density functional theory calculations were used to optimize NEUCOF1 and a series of NEUCOF1/C60 co-crystals and determine their electronic band structures. The band structures suggest that photoinduced charge transfer to the C60 acceptors is energetically favorable. 20 ns NVT molecular dynamics simulations show that the co-crystals are stable through 350 K.

3D periodic subphthalocyanine-based covalent organic framework for high-efficiency co-crystalline organic photovoltaics

2019 Fall National Meeting

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