Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project
| Autor: | Anthony L. Appleton, Rajib Mondal, Alán Aspuru-Guzik, Adrian Jinich, Martin A. Blood-Forsythe, Roberto Olivares-Amaya, Anatoliy N. Sokolov, Süleyman Er, Zhenan Bao, Carolina Román-Salgado, Supriya Shrestha, Sule Atahan-Evrenk, Laszlo Ryan Seress, Johannes Hachmann, Kai Trepte |
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| Rok vydání: | 2014 |
| Předmět: |
Engineering
Organic solar cell Renewable Energy Sustainability and the Environment business.industry Online database Clean Energy Project Nanotechnology Pollution Quantum chemistry Lead (geology) Nuclear Energy and Engineering Photovoltaics Environmental Chemistry Biochemical engineering business Throughput (business) Electronic materials |
| Zdroj: | Energy Environ. Sci.. 7:698-704 |
| ISSN: | 1754-5706 1754-5692 |
| DOI: | 10.1039/c3ee42756k |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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