Organic Photovoltaics (OPVs) have shown a steady growth in efficiencies since the 1980s, and reported percent conversion efficiencies (PCEs) up to 12% are reported in multi-junction cells. OPVs are lightweight, easy to produce, and feature chemically diverse components. While PCBM is the standard fullerene n-type (acceptor) material, it is not without limitations, which include limited spectral breadth, small range of LUMO energies, and relatively high costs of industrial production. We have undertaken an in silico high-throughput screening utilizing the Harvard Clean Energy Project to explore the chemical space associated with non-fullerene acceptor materials. A library of 100,000 n-type materials including perylene diimides, tetraazabenzodifluoroanthenes, diketopyropyrroles, and fluoroanthene-fused imides. This work is carried out through a tight feedback loop with experimental colleagues that synthesize target materials and create OPV devices.

In silico, high-throughput screening of non-fullerene acceptor materials for applications of organic photovoltaic devices: A Harvard clean energy project study

251st National Meeting (2016)

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