Interfacial electronic structure of the dipolar vanadyl naphthalocyanine on Au(111): "Push-Back" vs dipolar effects

Aleksandrs Terentjevs, Mary P. Steele, Michael L. Blumenfeld, Nahid Ilyas, Leah L. Kelly, Eduardo Fabiano, Oliver L.A. Monti, Fabio Della Sala

Research output: Contribution to journalArticlepeer-review

39 Scopus citations


We investigate the interfacial electronic structure of the dipolar organic semiconductor vanadyl naphthalocyanine on Au(111) in a combined computational and experimental approach to understand the role of the permanent molecular dipole moment on energy-level alignment at this interface. First-principles Density Functional Theory (DFT) calculations on such large systems are challenging, due to the large computational cost and the need to accurately consider dispersion interactions. Our DFT results with dispersion correction show a molecular deformation upon adsorption but no strong chemical bond formation. Ultraviolet photoelectron spectroscopy measurements show a considerable workfunction change of -0.73(2) eV upon growth of the first monolayer, which is well reproduced by the DFT calculations. This shift originates from a large electron density "push-back" effect at the gold surface, whereas the large out-of-plane vanadyl dipole moment plays only a minor role.

Original languageEnglish (US)
Pages (from-to)21128-21138
Number of pages11
JournalJournal of Physical Chemistry C
Issue number43
StatePublished - Nov 3 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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