Fully Atomistic Molecular Dynamics Simulation of a TIPS-Pentacene:Polystyrene Mixed Film Obtained via the Solution Process

Organic thin-film transistors using small-molecule semiconductor materials such as 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-P) have been recently studied for the production of flexible and printed electronic devices. Blending a semiconductor with an insulating polymer, such as polystyrene, is known to improve the device performance; however, its molecular-level structure remains unknown. In this study, we performed molecular dynamics (MD) simulations on a mixed system of TIPS-P and atactic polystyrene (aPS) with fully atomistic models to understand the structure of the mixed thin film at the molecular level and the influence on the device properties. To reproduce the deposition from the solution, we gradually reduced the number of toluene molecules in the simulation. The dynamic characteristics of the system, mean squared displacement, diffusion coefficient, density profile, and P(2) order parameter were analyzed. Some of the simulated systems reached the equilibrium state. In these systems, the simulated structures suggested the presence of more TIPS-P molecules on the surface than inside the bulk, even at the low molecular weight of aPS, where phase separation was not observed experimentally. The results of the fully atomistic MD simulations are also a basis for the coarse-grained model to increase the speed of the MD simulation.