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

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 aft...

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Bibliographic Details
Published in:Energy & environmental science 2014, Vol.7 (2), p.698-704
Main Authors: Hachmann, Johannes, Olivares-Amaya, Roberto, Jinich, Adrian, Appleton, Anthony L, Blood-Forsythe, Martin A, Seress, Laszlo R, Roman-Salgado, Carolina, Trepte, Kai, Atahan-Evrenk, Sule, Er, Sueleyman, Shrestha, Supriya, Mondal, Rajib, Sokolov, Anatoliy, Bao, Zhenan, Aspuru-Guzik, Alan
Format: Article
Language:English
Subjects:
Clean energy
Communities
Density functional theory
On-line systems
Photovoltaic cells
Quantum chemistry
Solar cells
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Summary: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.
ISSN:1754-5692
1754-5706
DOI:10.1039/c3ee42756k