Understanding the electronic properties of self-assembled materials by a combination of theory and experiment

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Perylene bisimides (PBIs, or perylene dimides, PDIs) and related molecules, such asnaphthalene bisimides (NBIs), form a fascinating class of compounds. Whenfunctionalised with suitable substituents solutions of them can form gels or be drieddown to amorphous thin films. The resulting self-assembled materials can act asphotoconductors, with very long charge carrier lifetimes, even in the presence of air,as hydrogen evolution photocatalysts, and battery electrolytes, as well as materialsthat structural respond to electrochemical reduction or illumination. All theseproperties arise from the interplay between their propensity to self-assemble andtheir rich redox and photochemistry.Despite their interesting properties and practical relevance, the electronic propertiesof the self-assembled materials are not very well understood. Even in the MZ group,where we have studied such materials extensively as part of a collaboration with theAdams and Draper groups in Glasgow, we focused till date nearly exclusively on predicting their optical properties.