Steric self-assembly of laterally confined organic semiconductor molecule analogues

Abstract

Self-assembly of planar molecules can be a critical route to control morphology in organic optoelectronic systems. In this study, Monte Carlo simulations were performed with polygonal disc analogues to planar semiconducting molecules under confinement. By examining statistically the molecular density and configurations of such analogues, we have observed that the symmetry of the confining medium can have a greater impact on the final densified particle configurations than the intramolecular interactions. Using the steric frustration imparted by confinement, novel self-assembled (partially) ordered phases are available. Our Monte Carlo simulations suggest new avenues to control ordering and morphology of planar molecules, which are critical for high-performance organic optoelectronic devices.

disLocate: tools to rapidly quantify local intermolecular structure to assess two-dimensional order in self-assembled systems

“…5(a) , we present a simulated configuration of ( N = 256) micelle particles under square confinement 41 . This type of self-assembly causes internal frustration of the particles and leads to a different ordering in the center than that around the wall 67 . Hexagonal ordering can be observed at the walls while the square configuration imposed by steric frustration is in the center.…”