Design and Characterization of Electroactive Semiconducting Organic Nanostructure

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The recent development in the field of organic electronics and molecular electronics is scientifically rich and technologically very promising. The progress has been observed in many directions, approaches that allow to build supramolecular systems with an excellent architectural control or to grow thin films with a molecular precision, spectroscopic techniques that undoubtly reveal fundamental characteristics of surfaces and interfaces, and the continuous production of devices with improving performance. Although the significant progress observed, the field remains one of the most open and challenging area where a support from computational modeling can be greatly beneficial. A good example is the synthesis of well-ordered discotic crystals that exploits intermolecular hydrogen bonding (HB). Beyond an accurate description of HB, quantum mechanical tools can also be used to reveal many other fundamental properties such as the molecular structure, the stability, the electronic structure and the electron transport of the materials. The impact of such theoretical approach provides the essential elements for the design of electroactive materials.