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DS: Fachverband Dünne Schichten

DS 33: Frontiers of Electronic Structure Theory
(Joint session of DS and O, organized by DS)

DS 33.1: Talk

Wednesday, March 9, 2016, 12:00–12:15, H11

Towards Accurate Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from Density Functional Theory — •David A. Egger¹, Zhenfei Liu², Jeffrey B. Neaton^2,3,4, and Leeor Kronik¹ — ¹Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel — ²Molecular Foundry and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States — ³Department of Physics, University of California, Berkeley, California 94720, United States — ⁴Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, United States

A key physical quantity for electronic transport in nanostructured molecule-metal interfaces is the energy level alignment of the molecular electronic states with respect to the Fermi level of the metal. Here, we introduce an efficient theoretical method that is based on density functional theory, but in contrast to common approximations fulfills physically motivated criteria for exchange-correlation interactions and can therefore yield quantitatively accurate energy level alignment information for physisorbed metal-molecule interfaces.[1] We validate our approach by a detailed comparison with experimental and theoretical reference data for several prototypical interfaces of this kind: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). Our results indicate that obtaining quantitatively accurate energy level alignment information from density functional theory is possible.
Nano Lett. 15, 2448 (2015)