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Proposing Institution

Lehrstuhl für Theoretische Chemie,TUM
Project Manager

Dr. Christoph Scheurer
Lichtenbergstr. 4
85747 Garching
Metal-Organic Frameworks (MOFs) are artificial, self-assembled networks of metal centers connected by organic linker molecules. In general, they show large pores into which small molecules may be absorbed. This structural feature can be exploited in novel MOF-based trace gas sensors. However, a MOF material useful for this purpose has to show inherent electrical conductivity, not thought to be realisable until recently. Sun et al. could show experimentally that certain iron MOFs show a high conductivity compared to the average MOF (Chem. Sci. 2017, 8, 4450).These promising findings motivate our studies that aim to explain this phenomenon theoretically employing the Bardeen--Shockley formalism. The key observable emerging from these studies then is the intrinsic charge carrier mobility. Important features which determine its value are the bulk modulus, the deformation potential, and the effective mass of the charge carrier. The latter is the most important characteristic of these three to answer if one may expect high intrinsic mobility.MOFs are a rapidly expanding field of chemistry and a huge variety are known at present. Part of these structures are collected in the MOF subset of the Cambridge Structural Database (Chem. Mater. 2017, 29, 2618). In this project we propose a two-staged computational screening of this subset, testing for a descriptor of the effective mass by calculating the electronic structure of the solids. In the second part, more computationally demanding calculations to determine the other descriptors are carried out. This aims at finding candidate structures with high mobility, which may lead to good MOF semiconductor materials.

Impressum, Conny Wendler