Lead candidates for high-performance organic photovoltaics from
high-throughput quantum chemistry – the Harvard Clean Energy
The virtual high-throughput screening framework of the Harvard
Clean Energy Project allows for the computational assessment of
candidate structures for organic electronic materials – in
particular photovoltaics – at an unprecedented scale.
We report the most promising compounds that have emerged after
studying 2.3 million molecular motifs by means of 150 million
density functional theory calculations. Our top candidates are
analyzed with respect to their structural makeup in order to
identify important building blocks and extract design rules for
efficient materials. An online database of the results is made
available to the community.