Micaela Matta1
King's College London1
The field of organic semiconductors and mixed ionic-electronic conducting materials is currently dominated by polymers and small molecules that, despite their good conductivity and processability, have limited biocompatibility. The demand for implantable, edible or degradable devices for nanomedicine or low-cost consumer electronics is growing, and will require a new generation of sustainable materials.[1]<br/><br/>This research combines cheminformatics, quantum chemistry and molecular simulation to design novel bioinspired materials for sustainable electronics and bioelectronics. High throughput calculations are used to screen the electronic and conformational properties of a large dataset of conjugated fragments with different linkers and functional groups. Within a range of bioderived fragments, we focus on the potential of melanin-inspired conjugated fragments as components of bioinspired mixed conducting materials.[2] The oligomers resulting from the best combinations of conjugated units, linkers and side chains are presented. Molecular dynamics simulations are then used to provide information about the charge/ion percolation pathways, aggregation and order. The results of this study can help focus experimental effort towards more sustainable organic materials.<br/><br/>[1] J. Mater. Chem. C 2021, 9, 13543-13556.<br/>[2] Proc. Natl. Acad. Sci. U.S.A. 2022, 119 (32), e2200058119.