Coarse grained molecular dynamics simulations are performed for a mixture of poly(3-hexylthiophene) (P3HT) and diperylene bisimide (DiPBI). The effect of different annealing and cooling protocols on the morphology is investigated and the resulting domain structures are analyzed. In particular, π-stacked clusters of DiPBI molecules are observed whose size decreases with increasing temperature. Domain structure and diffusivity data suggest that the DiPBI subsystem undergoes an order → disorder phase transition between 700 and 900 K. Electronic structure calculations based on density functional theory are carried out after backmapping the coarse grained model onto an atomistic force field representation built upon first principles. UV/vis absorption spectra of the P3HT:DiPBI mixture are computed using time-dependent density functional linear response theory and recorded experimentally for a spin-coated thin film. It is demonstrated that the absorption spectrum depends sensitively on the details of the amorphous structure, thus providing valuable insight into the morphology. In particular, the results show that the tempering procedure has a significant influence on the material's electronic properties. This knowledge may help to develop effective processing routines to enhance the performance of bulk heterojunction solar cells.

The influence of a temporal forcing on the pattern formation in Langmuir-Blodgett transfer is studied employing a generalized Cahn-Hilliard model. The occurring frequency locking effects allow for controlling the pattern formation process. In the case of one-dimensional (i.e., stripe) patterns one finds various synchronization phenomena such as entrainment between the distance of deposited stripes and the forcing frequency. In two dimensions, the temporal forcing gives rise to the formation of intricate complex patterns such as vertical stripes, oblique stripes and lattice structures. Remarkably, it is possible to influence the system in the spatial direction perpendicular to the forcing direction leading to synchronization in two spatial dimensions.

We present a brief comparative investigation of the bifurcation structure related to the formation of two-dimensional deposition patterns as described by continuum models of Cahn-Hilliard type. These are, on the one hand a driven Cahn-Hilliard model for Langmuir-Blodgett transfer of a surfactant layer from the surface of a bath onto a moving plate and on the other hand a driven thin-film equation modelling the surface acoustic wave-driven coating of a plate by a simple liquid. In both cases, we present selected two-dimensional steady states corresponding to deposition patterns and discuss the main structure of the corresponding bifurcation diagrams.