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Electronic energy level alignment at metal-molecule interfaces with a GW approach

Isaac Tamblyn, Pierre Darancet, Su Ying Quek, Stanimir A. Bonev, and Jeffrey B. Neaton
Phys. Rev. B 84, 201402(R) – Published 28 November 2011

Abstract

Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct comparison with photoemission data, we show that a conventional G0W0 approach can underestimate the energy of the adsorbed molecular resonance relative to the Au Fermi level by up to 0.8 eV. The source of this discrepancy is twofold: a 0.7 eV underestimate of the gas phase ionization energy (IE), and a 0.2 eV overestimate of the Au work function. Refinements to self-energy calculations within the GW framework that account for deviations in both the Au work function and BDA gas-phase IE can result in an interfacial electronic level alignment in quantitative agreement with experiment.

  • Figure
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  • Received 5 October 2011

DOI:https://doi.org/10.1103/PhysRevB.84.201402

©2011 American Physical Society

Authors & Affiliations

Isaac Tamblyn1,*, Pierre Darancet1, Su Ying Quek2, Stanimir A. Bonev3, and Jeffrey B. Neaton1,†

  • 1Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
  • 2Institute of High Performance Computing, Singapore 138632
  • 3Lawrence Livermore National Laboratory, Department of Physics, Dalhousie University, Halifax, Nova Scotia, Canada

  • *itamblyn@lbl.gov
  • jbneaton@lbl.gov

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Vol. 84, Iss. 20 — 15 November 2011

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