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Institute of Solid State Physics
Oliver T. Hofmann was granted a three-year stand-alone project by the Austrian Science Fund FWF to study “Defects at Inorganic/Organic Interfaces”. Within the project, we will use density functional theory to study the impact of structural defects, such as dislocations, voids, etc., as well as the impact of chemical defects (i.e., contamination), on the electronic structure of molecule/metal interfaces. Such defects can be of high relevance, e.g., for organic electronics, where they potentially lead to the formation of “hot spots” that later lead to accelerated device degradation. A major challenge in the context of this project, however, is that the nature and the quantity of these defects is completely unknown. In order to elucidate these, we will develop a tailored first-principles structure search algorithm.