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Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

J. Terence Blaskovits1*, Maria Fumanal1*, Sergi Vela1*, Clémence Corminboeuf1*

1 Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), Laboratory for Computational Molecular Design, CH-1015 Lausanne, Switzerland

* Corresponding authors emails: jacob.blaskovits@epfl.ch, maria.fumanal@epfl.ch, sergi.vela@epfl.ch, clemence.corminboeuf@epfl.ch
DOI10.24435/materialscloud:z8-ve [version v1]

Publication date: Jul 13, 2020

How to cite this record

J. Terence Blaskovits, Maria Fumanal, Sergi Vela, Clémence Corminboeuf, Designing Singlet Fission Candidates from Donor-Acceptor Copolymers, Materials Cloud Archive 2020.75 (2020), doi: 10.24435/materialscloud:z8-ve.


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 bi-chromophoric 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 behaviour. We focus our analysis on the E(S1)>2E(T1) thermodynamic condition and on the appropriate charge transfer (CT) character of S1. 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 dataset, 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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singlet fission DA copolymers screening descriptors DFT computations EPFL

Version history:

2020.75 (version v1) [This version] Jul 13, 2020 DOI10.24435/materialscloud:z8-ve