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From charge‐transfer excitations to charge‐transport phenomena in organic molecular crystals
Author(s) -
Zoppi Laura,
Baldridge Kim K.
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25413
Subject(s) - intermolecular force , chemical physics , planar , atomic orbital , charge (physics) , nanotechnology , phenomenology (philosophy) , electronic structure , molecule , materials science , chemistry , computer science , statistical physics , computational chemistry , physics , quantum mechanics , electron , philosophy , computer graphics (images) , epistemology
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.