Intrinsic charge transport in single crystals of organic molecular semiconductors: A theoretical perspective

The aim of this article is to briefly review the progress made over the past few years in the theoretical description of the intrinsic charge-transport properties of organic molecular crystals. We first discuss the state-of-the-art methodologies used in the derivation of the electronic coupling and electron-phonon coupling constants. We illustrate the application of these techniques to two classes of semiconductors of interest for crystal-based organic electronics: crystals consisting of a single molecular building block, such as oligoacenes and their derivatives, and bimolecular crystals consisting of donor and acceptor compounds. After a brief overview of recent developments in the polaron modeling of the electronic and electrical properties of these systems, we examine the impact that the interplay between electronic interactions and various electron-phonon mechanisms has on the temperature dependence of the charge-carrier mobility.