Transport through organic and inorganic interfaces with high resolution: Multiple-scattering description of electron transport

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The project is designed to remove an important limitation in the theoretical description of experiments with scanning tunnelling microscopes. While theory today describes the transport through a vacuum barrier with high precision, it does not take into account the bias dependent transport through an organic or inorganic interface. Transport through such an interface is of prime importance for applications in molecular electronics and organic light emitting devices. We want to understand, on a fundamental level, how these processes can be influenced by changing molecular conformations, molecular attachment, or doping of substrate material.Measuring transport properties through interfaces can be done with high resolution / sub Angstrom / only with scanning probe microscopes. Experimentally, the method is well established. However, it has been show quite frequently in the past that simple explanations of the observed data are usually incorrect or at least incomplete. In this case a higher level of understanding makes it necessary to develop sophisticated theoretical models, which are suitable to account for the whole parameter space in the experiments.It is an important finding that theoretical models in nanoscience not only reproduce experimental results, but substantially extend our understanding and thus make it possible to optimize the systems under consideration. In this respect, the inability to account for electron transport through organic interfaces is a severe restriction. We expect that high level theoretical models and high-resolution experiments in this field will provide a host of qualitatively new and important research results. We also expect that this project will provide a firm basis for optimizing molecular interfaces at the level of single atoms and molecules.The project is thus highly timely, and it also has a firm basis in the world-leading expertise of the Liverpool group in the field of quantum transport. A clear indication of the importance of the project is the number of external collaborators, supporting this project. In this respect, it will provide continuity to three existing and very successful collaborations, and initiate collaborative projects with two more groups.