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O: Fachverband Oberflächenphysik

O 40: Organic Molecules on Inorganic Substrates III: Electronic, Optical and other Properties

O 40.4: Vortrag

Dienstag, 17. März 2020, 11:15–11:30, REC C 213

Hybridization of the NTCDA/Ag(111) interface state with molecular orbitals — •Lukas Eschmann, Peter Krüger, and Michael Rohlfing — Institut für Festkörpertheorie, Westfälische-Wilhelms Universität Münster, 48151 Münster, Germany

At the internal interfaces between adsorbed π-conjugated organic molecules and metallic substrates, two-dimensional, highly dispersive interface states (IS) appear. These states are mainly attributed to the Shockley surface state of the metal that is shifted up in energy and is scattered by an adsorbate induced scattering potential.

We employ density-functional theory (DFT) to analyze the dispersion of the IS between a monolayer of 1,4,5,8-naphthalene-tetracarboxylic acid dianhydride (NTCDA) and the Ag(111) surface. Complemented with a projection technique which maps the interface electronic structure onto the original Ag(111) Shockley state, the DFT calculations enable us to analyze the dispersion of the NTCDA/Ag(111) IS and its interactions with the molecular orbitals. We transfer the ab-initio data into a model Hamiltonian which allows us a deeper understanding of the interaction with the molecular orbitals.

Our analysis shows that interaction with molecular orbitals causes crucial changes in the dispersion of the IS and our model explains the recently both experimentally and theoretically observed pronounced anisotropy of the IS at NTCDA/Ag(111) [1].

[1]L. Eschmann, et al. , Phys. Rev. B 100, 125155 (2019).