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

该项目旨在消除扫描隧道显微镜实验的理论描述中的一个重要限制。虽然目前的理论描述了通过真空屏障的高精度传输，但它没有考虑通过有机或无机界面的偏压依赖性传输。通过这种界面的传输对于分子电子学和有机发光器件的应用是至关重要的。我们希望从根本上了解这些过程如何受到分子构象、分子附着或衬底材料掺杂的影响。通过界面测量输运性质可以仅使用扫描探针显微镜以高分辨率/亚埃/完成。实验上，该方法已得到很好的确立。然而，它已经表明，在过去相当频繁的观察数据的简单解释通常是不正确的或至少是不完整的。在这种情况下，更高层次的理解使得有必要开发复杂的理论模型，这是适合占整个参数空间的实验。这是一个重要的发现，在纳米科学的理论模型不仅重现实验结果，但大大扩展了我们的理解，从而有可能优化所考虑的系统。在这方面，无法解释电子通过有机界面的传输是一个严重的限制。我们期望在这一领域的高水平的理论模型和高分辨率的实验将提供一系列的定性新的和重要的研究成果。我们也期待该项目能为单原子和分子水平上的分子界面优化提供坚实的基础，因此该项目具有很强的及时性，同时也拥有利物浦集团在量子输运领域世界领先的专业知识的坚实基础。支持该项目的外部合作者的数量清楚地表明了该项目的重要性。在这方面，它将延续三个现有的非常成功的合作，并与另外两个团体启动合作项目。

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.