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O: Fachverband Oberflächenphysik
O 12: Poster Session I: Electronic structure theory: General
O 12.3: Poster
Monday, March 1, 2021, 10:30–12:30, P
Hole mobility response through gas adsorption at the inner surface of the iron (1,2,3)-triazolate metal-organic framework — •Christoph Muschielok1, Alexander Reiner2, Richard Röss-Ohlenroth2, Andreas Kalytta-Mewes2, Dirk Volkmer2, Achim Wixforth2, and Harald Oberhofer1 — 1Technische Universität München — 2Universität Augsburg
Metal-organic frameworks (MOFs) are hybrid network materials, built from metal centers interconnected by organic linker molecules. Often they exhibit pores, into which atoms or small molecules may be absorbed, and a select few of them even display some electronic conductivity. Utilizing both, we investigate the response of the hole mobility in the iron (1,2,3)-triazolate MOF to guest atoms for a possible use as a trace gas sensor. To deepen our understanding of the material, we employ our adapted variant of Bardeen and Shockley's deformation potential theory to analyze the impact of the guest atoms' presence on the corresponding material properties: the effective mass, the bulk modulus, and the deformation potential of the MOF crystal. We find significant influence of guest atom absorption on the hole mobility, consistent with first experimental results.