Publication date: 15th December 2025
In recent years, organic mixed-conducting polymers and small systems have shown great potential in bioelectronics, neuromorphic devices, and transient electronics. Current mixed conducting materials are mostly derived from pre-existing semiconductors functionalised with polar ethylene glycol side chains; however, these materials still exhibit limited biocompatibility and degradability.[1]
Therefore, we develop a computational/in silico screening pipeline to investigate the potential of bioinspired building blocks as next-generation materials for organic mixed ionic-electronic conductors (OMIECs). Leveraging sustainable design principles and predictors for electronic charge transport and aggregation/conformational order, we compare two approaches to discover potential new mixed conductors: a computational funnel and a genetic algorithm. We apply and evaluate both approaches against a chemical design space created by matching common heterocyclic conjugated building blocks (found in organic electronics) selected from literature and patent databases.[2-5] With Bioinspired (melanin-inspired, lactam, anthraquinone directives, etc)[6-9] fragments and linking the two together with hydrolysable linkers.
Our study demonstrates that, despite the bioinspired constraints of our dataset, both approaches successfully identify many potential donor-linker-acceptor (D-L-A) systems with promising features, namely a low HOMO-LUMO gap, high inter-ring planarity, and low reorganisation energy. We then down-select a few D-L-A systems and symmetrically extend their conjugation to obtain small-molecule prototypes, which show competitive reorganisation energies (down to 123 meV). We propose that this workflow could be applied to larger datasets and tailored to discover novel chemical motifs for OMIECs and other applications.
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