Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

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Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

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Title: Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project
Author: Hachmann, Johannes; Olivares-Amaya, Roberto; Jinich, Adrian; Appleton, Anthony L.; Blood-Forsythe, Martin; Seress, Laszlo Ryan; Román-Salgado, Carolina; Trepte, Kai; Atahan-Evrenk, Sule; Er, Suleyman; Shrestha, Supriya; Mondal, Rajib; Sokolov, Anatoliy; Bao, Zhenan; Aspuru-Guzik, Alan

Note: Order does not necessarily reflect citation order of authors.

Citation: Hachmann, Johannes, Roberto Olivares-Amaya, Adrian Jinich, Anthony L. Appleton, Martin A. Blood-Forsythe, László R. Seress, Carolina Román-Salgado, et al. 2014. “Lead Candidates for High-Performance Organic Photovoltaics from High-Throughput Quantum Chemistry – the Harvard Clean Energy Project.” Energy & Environmental Science 7 (2): 698. doi:10.1039/c3ee42756k.
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Abstract: 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.
Published Version: doi:10.1039/c3ee42756k
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:13478847
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