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Issue 2, 2014
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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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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.

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

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Article information


Submitted
14 Aug 2013
Accepted
04 Oct 2013
First published
25 Oct 2013

Energy Environ. Sci., 2014,7, 698-704
Article type
Paper

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

J. Hachmann, R. Olivares-Amaya, A. Jinich, A. L. Appleton, M. A. Blood-Forsythe, L. R. Seress, C. Román-Salgado, K. Trepte, S. Atahan-Evrenk, S. Er, S. Shrestha, R. Mondal, A. Sokolov, Z. Bao and A. Aspuru-Guzik, Energy Environ. Sci., 2014, 7, 698
DOI: 10.1039/C3EE42756K

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