Kazuhiko Umemoto

Wettability of Al2O3 Surface by Organic Molecules: Insights from Molecular Dynamics Simulation

We use molecular dynamics (MD) simulations to investigate the wettability of Al2O3 (0001) by organic molecules. Diffusion coefficients estimated for organic molecules are clearly correlated with the contact angles observed experimentally. The results of the MD simulations suggest that molecular flexibility influences wettability. In other words, wettability owing to flexible molecules, such as an epoxy tridecamer, improves with increasing temperature because the interaction between the droplet and the surface increases due to changes in molecular conformation. Conversely, for phenylene sulfide tetramer, wettability does not change with temperature because of the molecular rigidity. In addition, for epoxy monomers, we analyze the different molecular structures responsible for modifying the droplet-surface interaction. For hydrogens in aromatic rings and in methyl groups, the interaction with the surface clearly decreases with increasing temperature.

Transistor Performance and Film Structure of Hexabenzocoronene Derivatives

Hexabenzocoronene (HBC) derivatives that are designed to self-assemble into lamellar aggregates were synthesized. The derivatives were deposited as an active layer in an organic field-effect transistor (OFET) using vacuum sublimation. The dihexyl and tetrahexyl derivatives (2H-HBC, 4H-HBC) increased the field-effect mobilities and on/off ratios by a factor of 10 or more compared to unsubstituted HBC and hexahexyl-hexabenzocoronene (6H-HBC). The crystal and thin film structures were determined by powder x-ray diffraction and grazing incidence X-ray diffraction (GIXD). The data indicate that 2H-HBC and 4H-HBC self-assemble into lamellar aggregates. 2H-HBC forms layers of aromatic cores that are sandwiched by the layers of hexyl groups, which is a preferable crystal structure for carrier transport. The good OFET performance could be explained by the self-assembly in lamellar aggregates of 2H-HBC and 4H-HBC, in contrast to self-assembly in the columnar aggregate of 6H-HBC and the low self-assembling properties of unsubstituted HBC.