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

Perylene bisimides (PBIs, or perylene dimides, PDIs) and related molecules, such as
naphthalene bisimides (NBIs), form a fascinating class of compounds. When
functionalised with suitable substituents solutions of them can form gels or be dried
down to amorphous thin films. The resulting self-assembled materials can act as
photoconductors, with very long charge carrier lifetimes, even in the presence of air,
as hydrogen evolution photocatalysts, and battery electrolytes, as well as materials
that structural respond to electrochemical reduction or illumination. All these
properties arise from the interplay between their propensity to self-assemble and
their rich redox and photochemistry.
Despite their interesting properties and practical relevance, the electronic properties
of 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 the
Adams and Draper groups in Glasgow, we focused till date nearly exclusively on predicting their optical properties.