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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| Veröffentlicht in: | Energy & environmental science 2014, Vol.7 (2), p.698-704 |
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| creator | 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 |
| description | 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. |
| doi_str_mv | 10.1039/c3ee42756k |
| format | Article |
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| fulltext | fulltext |
| identifier | ISSN: 1754-5692 |
| ispartof | Energy & environmental science, 2014, Vol.7 (2), p.698-704 |
| issn | 1754-5692 1754-5706 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1701106564 |
| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Clean energy Communities Density functional theory On-line systems Photovoltaic cells Quantum chemistry Solar cells |
| title | Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project |
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