ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
0/0

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

preprint
revised on 24.04.2020 and posted on 27.04.2020 by Jacob Terence Blaskovits, Maria Fumanal, Sergi Vela, Clemence Corminboeuf

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.

Funding

MSCA-IF-2018 (G.A. #836849)

MSCA-IF-2017 (G.A. #794519)

History

Email Address of Submitting Author

sergi.vela@epfl.ch

Institution

EPFL

Country

Switzerland

ORCID For Submitting Author

0000-0002-3431-2470

Declaration of Conflict of Interest

The authors declare no conflict of interest

Version Notes

Revised version 1

Exports

Read the published paper

in Chemistry of Materials

Logo branding

Exports