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

二萘嵌苯双酰亚胺（PBIs，或PDIs，PDIs）和相关分子，如萘双酰亚胺（NBIs），形成了一类有趣的化合物。当用合适的取代基官能化时，它们的溶液可以形成凝胶或干燥成无定形薄膜。由此产生的自组装材料可以作为光电导体，即使在空气存在下也具有非常长的电荷载流子寿命，作为析氢光催化剂和电池电解质，以及结构响应电化学还原或照明的材料。所有这些性质都源于它们的自组装倾向和丰富的氧化还原和光化学之间的相互作用。尽管它们具有有趣的性质和实际意义，但自组装材料的电子性质还没有得到很好的理解。即使在MZ组，我们已经广泛研究了这些材料的一部分，与亚当斯和德雷珀集团在格拉斯哥合作，我们集中到目前为止几乎完全预测其光学性质。

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.