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

International Journal of Quantum Chemistry

4 years ago

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

Laura Zoppi, Kim K. Baldridge

Functional 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. Molecular and solid state engineering tools are highlighted as important capabilities toward tailoring new materials with optimal transport properties. Many body electronic structure approaches are seen to be methods of choice for providing predictive insight and guidance to synthetic efforts toward design of improved building blocks. Illustration of these capabilities are demonstrated for prediction of electronic and excitonic properties across a series of investigations involving both planar and curved aromatic compounds.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25413