Structural transition in the single layer growth of diindenoperylene on silica

When forming a film on a substrate, rod shaped organic molecules can order in lying-down or standing-up phases. We have studied the growth of diindenoperylene films on amorphous silicon dioxide by means of molecular dynamics simulations and analyzed the film structure. The vapor deposition process was emulated by depositing single molecules at a fixed rate on the substrate. At 400 K, we observed a transition from disordered lying-down to standing-up molecules, which agrees well with experimental observations. This transition, which depends sensitively on the kinetic parameters, requires both a sufficiently high thermal energy to overcome the energy barrier and a sufficiently large cluster size. Our results indicate that a higher degree of initial disorder in the lying-down phase results in a larger probability for the system to undergo the transition to the standing-up phase.