Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach
Name
1.5114789.pdf
Description
Published version
Size
1.96 MB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Perkinson, Collin Fisher
Tabor, Daniel P.
Einzinger, Markus
Sheberla, Dennis
Utzat, Hendrik
Lin, Ting-An
Congreve, Daniel N.
Bawendi, Moungi G
Aspuru-Guzik, Alán
Baldo, Marc A.
Date Issued
September 2019
Journal
Journal of Chemical Physics
Publisher
AIP Publishing
Citation
Perkinson, Collin Fisher, et al., "Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach." Journal of Chemical Physics 151 (Sept. 2019): no. 121102 doi 10.1063/1.5114789 ©2019 Author(s)
Version
Final published version
Abstract
Singlet exciton fission is a mechanism that could potentially enable solar cells to surpass the Shockley-Queisser efficiency limit by converting single high-energy photons into two lower-energy triplet excitons with minimal thermalization loss. The ability to make use of singlet exciton fission to enhance solar cell efficiencies has been limited, however, by the sparsity of singlet fission materials with triplet energies above the bandgaps of common semiconductors such as Si and GaAs. Here, we employ a high-throughput virtual screening procedure to discover new organic singlet exciton fission candidate materials with high-energy (>1.4 eV) triplet excitons. After exploring a search space of 4482 molecules and screening them using time-dependent density functional theory, we identify 88 novel singlet exciton fission candidate materials based on anthracene derivatives. Subsequent purification and characterization of several of these candidates yield two new singlet exciton fission materials: 9,10-dicyanoanthracene (DCA) and 9,10-dichlorooctafluoroanthracene (DCOFA), with triplet energies of 1.54 eV and 1.51 eV, respectively. These materials are readily available and low-cost, making them interesting candidates for exothermic singlet exciton fission sensitization of solar cells. However, formation of triplet excitons in DCA and DCOFA is found to occur via hot singlet exciton fission with excitation energies above ∼3.64 eV, and prominent excimer formation in the solid state will need to be overcome in order to make DCA and DCOFA viable candidates for use in a practical device.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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Creative Commons Attribution 4.0 International license
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DOI of Published Version
https://doi.org/10.1063/1.5114789
