Application of Molecular Simulation Techniques to the Study of Factors Affecting the Thin-Film Morphology of Small-Molecule Organic Semiconductors

We provide a short review of the status of using atomic- or molecular-scale simulations to look at the phenomena associated with growing thin films of small organic semiconductor materials, such as surface diffusion, thin film growth, Ehrlich−Schwoebel step-edge barrier, etc. We offer a summary of the advantages and limitations of existing computational tools (Molecular Dynamics, kinetic Monte Carlo, ab initio methods, etc.) and hint at method development that may help to deepen our understanding of “functional π”-materials. We provide a deeper focus on computational, as well as related experimental, studies of fundamental questions related to the thin-film growth of a representative member of this class of materials, pentacene, on a variety of substrates from insulating oxides to metals, and show results for some other organic semiconductor members of the class, wherever possible.