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Self-Assembly of Organic Semiconductor Molecules: Experiments, Molecular Modeling and Simulation

Lu Yang1, Huisheng Peng2, Yunfeng Lu2, and Hank Ashbaugh1. (1) Department of Chemical and Biomolecular Engineering, Tulane University, 6823 St. Charles Avenue, New Orleans, LA 70118, (2) Department of Chemical and Biomolecular Engineering, Tulane University, 6823 St. Charles Avenue, New Orleans, LA 70118

The creation of novel supramolecular architectures through self-assembly of simple organic semiconductor molecules is one of the most promising approaches for the design of microelectronic devices. Offering several attractive features for molecular self-assembly and the resultant nanomaterials (e.g., high charge mobility, thermal stability and monomer solubility), oligothiophene-bridged-silsesquioxanes and their analogs have received much attention in the past decade. Here we present a unique example of the synthesis of ordered, conjugated, organic/inorganic nanocomposites with improved thermal stability and electronic properties from preprogrammed molecular building blocks. The mechanism of the molecular self-assembly and the details of the molecular packing have been studied through Molecular Modeling and Simulation. We found that the major driving forces operating in the self-assembly process are the non-covalent intermolecular interactions including π-π stacking, hydrogen bonding, and van der Waals interactions. We also studied the effect of the structure of the molecular building block on the properties and morphology of the self-assembled nanomaterials. We demonstrate that by modifying the nature of the side chains and the conjugated backbone, the properties and morphology of the assembled nanomaterials can be manipulated.