From charge‐transfer excitations to charge‐transport phenomena in organic molecular crystals

Abstract

AbstractFunctional devices based on properties inherent in single organic molecules offer promise for use in technological applications, particularly building blocks that can take on diverse electronic functions with tuning through chemical design and synthesis. Morphological features of curved aromatic structures offer exploration into a wealth of phenomenology as a function of environment, such as exemplified for super atomic molecular orbitals. This review discusses current state‐of‐the‐art electronic structure approaches for prediction of structural, electronic, optical, and transport properties of planar and curved designed components. Important principle for design lies in understanding and control of the solid‐state packing and intermolecular interactions of individual building block units, for which many body perturbation techniques are essential. Molecular and solid state engineering is shown to be effective toward tailoring new materials with optimal transport properties, with valuable insight provided by high level computational prediction.