Tuning the Formation of J and H Aggregates in Diketopyrrolopyrrole Materials

24 September 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The aggregation of molecules in devices plays a central role in determining their functional
properties. In the aggregated state, pi conjugated chromophores can exhibit enhanced emission
in comparison to their dilute solution. Here we synthesize and characterize a diketopyrrolopyrrole
(DPP) based donor-acceptor molecule in terms of its optical properties in
solution and thin film. Temperature and concentration dependent photoluminescence studies
reveal the presence of both H and J aggregates in thin film, which is corroborated by
computational investigations of the coulombic coupling in the crystal structure of the DPP
derivative. We find that the type of aggregate formed is extremely sensitive to the variation
in the shearing angle between the monomers in the crystal structure geometry.


J aggregate
H aggregates
coulombic coupling
vibronic signature

Supplementary materials

Supporting Information Aggregates 20200917


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