Journal
CHEMISTRY OF MATERIALS
Volume 32, Issue 15, Pages 6515-6524Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.0c01784
Keywords
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Funding
- EPFL
- European Union's H2020 research and innovation, under the MSCA-IF-2018 program [836849]
- European Union's H2020 research and innovation, under the MSCA-IF-2017 program [794519]
- Marie Curie Actions (MSCA) [794519, 836849] Funding Source: Marie Curie Actions (MSCA)
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Singlet fission (SF) has demonstrated significant promise for boosting the power conversion efficiency (PCE) of solar cells. Traditionally, SF is targeted as an intermolecular process; however, its dependence on crystal packing makes molecular design difficult. In contrast, intramolecular SF (iSF) enables the exploration of tunable bichromophoric systems following well-defined structure-property relationships. In this work, we propose a set of parameters to screen conjugated donor-acceptor copolymer candidates with potential iSF behavior. We focus our analysis on the E(S-1) > 2E(T-1) thermodynamic condition and on the appropriate charge transfer (CT) character of S-1. We map the CT character with respect to the frontier molecular orbital (FMO) energies of the constituent monomers, providing a cost-effective protocol for an accelerated screening of promising iSF donor-acceptor pairs, while minimizing the number of computations. These parameters are applied to a chemically diverse, curated library of 81 truncated dimers of synthetically feasible donor-acceptor copolymers. From our data set, four candidates are flagged for iSF, two of which were previously experimentally reported. This protocol is envisioned to be scaled up for the high-throughput screening of large databases of donor-acceptor dimers for the design and identification of conjugated polymers capable of iSF.
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