Optimization of Cooperative Effects in Strongly Organized Molecular Assemblies for Organic Electronics Applications

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The progress observed during the last decade in the field of organic and molecular electronics is scientifically rich and technologically very promising. Major advancement has been observed in many directions: approaches that allow to build supramolecular systems with excellent architectural control or to grow thin films with molecular precision, spectroscopic techniques that undoubtly reveal fundamental characteristics of surfaces and interfaces, and the continuous production of devices with improved performance. Despite a significant progress, this field remains one of the most open and challenging research areas where support from computational modeling can be used to guide and accelerate the production of high performance electroactive component. Among the most important scientific issues to address, we note (1) the role of intermolecular interaction within 2D and 3D assembled systems on their resulting electronic, electrical and structural properties, (2) the importance of these interactions on the capability of assembled systems to promote and control the doping of surfaces, and finally (3) to quantitatively describe the nature and magnitude of intermolecular interactions at the atomic scale for isolated and assembled systems once adsorbed on a surface. In order to address these open questions, we will use state-of-the-art DFT methods and scanning tunnelling microscopy (STM) simulations as our main computational techniques to describe the variation of adsorption properties from isolated species to assembled nanostructures on model surfaces. In the present proposal, we want to extent our expertise in electronic structure calculations including the use and development of our STM tools to investigate (i) large scale 2D nanostructures, (ii) multilayer and tridimensional (3D) assemblies, and (iii) to develop a dynamical intrusive STM simulator that considers molecular relaxation. We will also pursuit our present research efforts on the modeling of percolation of charges in complex and heterogeneous systems, and we will extent our expertise in photovoltaic materials by investigating inorganic CIGS (Cu-In-Ga-Se) nanowires containing composition and structural defects.