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

Johannes Hachmann; Roberto Olivares-Amaya; Adrian Jinich; Anthony L. Appleton; Martin A. Blood-Forsythe; László R. Seress; Carolina Román-Salgado; Kai Trepte; Sule Atahan-Evrenk; Süleyman Er; Supriya Shrestha; Rajib Mondal; Anatoliy Sokolov; Zhenan Bao; Alán Aspuru-Guzik

doi:10.1039/C3EE42756K

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

Johannes Hachmann,*^ab Roberto Olivares-Amaya,^ac Adrian Jinich,^a Anthony L. Appleton,^d Martin A. Blood-Forsythe,^a László R. Seress,^a Carolina Román-Salgado,^a Kai Trepte,^a Sule Atahan-Evrenk,^a Süleyman Er,^a Supriya Shrestha,^a Rajib Mondal,^d Anatoliy Sokolov,^d Zhenan Bao^d and Alán Aspuru-Guzik*^a

Author affiliations

* Corresponding authors

^a Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St, Cambridge, MA 02138, USA
E-mail: hachmann@buffalo.edu, aspuru@chemistry.harvard.edu

^b Department of Chemical and Biological Engineering, New York State Center of Excellence in Materials Informatics, University at Buffalo, The State University of New York, 612 Furnas Hall, Buffalo, NY 14260, USA

^c Department of Chemistry, Princeton University, Princeton, NJ 08544, USA

^d Department of Chemical Engineering, Stanford University, 381 North-South Mall, Stanford, CA 94305, USA

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.

Energy & Environmental Science

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

Abstract

Supplementary files

Article information

Download Citation

Permissions

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

Social activity

Search articles by author

Spotlight

Advertisements