Accurate Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from a Density Functional Theory-Based Approach

ORAL

Abstract

A highly relevant physical quantity for 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. 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.

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Authors

  • David A. Egger

    Department of Materials and Interfaces, Weizmann Institute of Science, Weizmann Institute of Science

  • Zhenfei Liu

    Lawrence Berkeley Natl Lab, Molecular Foundry, Lawrence Berkeley National Laboratory

  • Jeffrey Neaton

    Univ of California - Berkeley, Molecular Foundry, Lawrence Berkeley National Laboratory, Physics Department, UC Berkeley \& Molecular Foundry, LBNL \& Kavli Energy NanoSciences Institute at Berkeley, Berkeley, University of California at Berkeley, University of California, Berkeley; Lawrence Berkeley National Laboratory, Dept. of Physics, UC Berkeley, Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California-Berkeley, University of California, Berkeley and Lawrence Berkeley National Lab, Molecular Foundry, Lawrence Berkeley National Laboratory, and Department of Physics, UC-Berkeley, Lawrence Berkeley National Laboratory

  • Leeor Kronik

    Weizmann Institute of Science, Department of Materials and Interfaces, Weizmann Institute of Science, Israel, Department of Materials and Interfaces, Weizmann Institute of Science, Weizmann Institute of Science, Rehovoth, IL