Simulation of vapor-phase deposition and growth of a pentacene thin film on C60(001)

The development of organic electronics require for improvements in performance require a better understanding and control of the underlying physics and, in particular, of the molecular organization in bulk materials and at their interfaces. Small molecule based devices have potential for commercialization, presenting comparable performances and a better batch-to-batch reproducibility of their properties with respect to polymer based devices. The interest in small molecules of well defined crystalline structure arises also from the fine control over final morphologies that can be achieved through vapor phase growth techniques, control that allows, with respect to polymer devices, a deeper understanding of the structure–electronic properties relationships. Here we focus on the interface between two of the most studied p- and n - type molecular organic semiconductors, pentacene and C 60 fullerene, recently used to produce rather efficient thin-film bilayer solar cells, ambipolar field-effect transistors, and low - voltage operating organic complementary inverters. We simulate the deposition of pentacene on C60 and study the structure at the interface.