Berlin 2018 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 77: Organic Electronics and Photovoltaics - Transport and Doping

CPP 77.5: Talk

Friday, March 16, 2018, 10:45–11:00, C 243

Studying the Mobility of Metal-Organic Frameworks — •Christoph Muschielok and Harald Oberhofer — Technische Universität München, Germany

Metal-Organic Frameworks (MOFs) are artificial, self-assembled networks of metal centers connected by organic linker molecules. They exhibit large pores, into which small molecules may be absorbed. This structural feature can be exploited in a hypothetic MOF-based trace gas surface acoustic wave (SAW) sensor. Such a device needs – from a theorist’s point of view – a profound knowledge of the charge carrier mobility and density within MOFs.

Contrary to most MOFs the class of metal triazolates, notably iron-(II)-triazolate, have quite recently been found to show promising conductive properties. It is now crucial to understand why in particular these compounds have such a high mobility compared to other MOFs. Therefore, we study the applicability of different charge transport (CT) models to the mobility of the charge carriers in metal triazolates based mainly on density-functional theory (DFT).

Starting from there, we also focus on the development of general design principles for semiconducting MOF materials. These can provide guidelines for MOF synthesis to ultimately enable the tayloring of MOF properties to a variety of specific use-cases.