Multiscale modeling of organic materials: from the Morphology Up

The field of organic electronics promises a host of thin, lightweight, flexible, and environmentally friendly electronic devices. Such devices are made possible by the use of organic materials, materials constituted by organic molecules which possibly possess interesting electronic properties. To fulfill this promise, scientists need to resolve one fundamental complication which finds its roots in the virtually infinite possibilities offered by organic molecules: master the relations between the molecular structure of the single molecules, their aggregate morphology and the performance of the resulting electronic device.

In this context, the aim of this thesis is to demonstrate how information on the molecular organization of organic materials can be obtained by a multiscale modeling approach. The term “multiscale” designates the combined use of various modeling techniques with the aim of covering a large range of length and time scales, from the molecular-scale towards the device-scale. This allows to connect features of the single molecules to their collective structural organization and to understand how this, in turn, affects the electronic properties of the organic material, and thus of the resulting electronic device.

This thesis enables multiple developments and extensions, including the possibility of simulating an ever-larger number of organic materials, while systematically connecting the obtained morphologies to the electronic properties which are fundamental to the functioning of the resulting electronic devices. Taken together, the findings of this thesis contribute to the route towards an age where the design of organic materials is based on computational models and simulations.