Regensburg 2025 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 69: Nanostructures at Surfaces II

O 69.8: Vortrag

Mittwoch, 19. März 2025, 16:45–17:00, H25

Unveiling hybrid electronic bands in 2D metal-organic frameworks: insights from density functional theory and photoemission spectroscopy — Dominik Brandstetter¹, Simone Mearini², Yan Yan Grisan Qiu², Daniel Baranowski², Andreas Windischbacher¹, Claus Michael Schneider^2,3, Vitaliy Feyer^2,3, and •Peter Puschnig¹ — ¹Institute of Physics, University of Graz, Austria — ²PGI-6, FZ-Jülich, Germany — ³Faculty of Physics and CENIDE, University of Duisburg-Essen, Germany

Two-dimensional metal-organic frameworks are atomically thin materials that combine properties of organic molecules with the characteristics of crystalline inorganic solids. The strong bonding between the organic linkers and transition metal centers may result in new electronic states with hybrid organic/inorganic character, from which two-dimensional, dispersing electronic bands emerge. However, until recently no experimental proof for such hybrid bands could be given and the requirements for efficient hybrid band formation remained unknown. Here, we combine density functional theory calculations with experimental angle-resolved photoemission spectroscopy to reveal the nature of the interaction between the transition metal atoms and the organic linker. On the example of the Ni-TCNQ network supported on Ag(100) and by employing photoemission orbital tomography, we observe how the molecular orbitals hybridize with the Ni d-states of appropriate symmetry. Our findings are not only based on electronic structure theory, but are also confirmed by the experimental photoemission fingerprints of the involved molecular orbitals.

Keywords: metal-organic framework; density functional theory; angle-resolved photoemission spectroscopy; photoemission orbital tomography