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 Masel, Fabio Della Sala

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

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
Volume115
Issue number43
DOIs
StatePublished - Nov 3 2011

Fingerprint

Vanadates
Electronic structure
Density functional theory
Dipole moment
density functional theory
electronic structure
dipole moments
Ultraviolet photoelectron spectroscopy
Semiconducting organic compounds
Chemical bonds
ultraviolet spectroscopy
organic semiconductors
chemical bonds
Gold
Electron energy levels
Carrier concentration
Monolayers
energy levels
alignment
photoelectron spectroscopy

ASJC Scopus subject areas

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

Cite this

Terentjevs, A., Steele, M. P., Blumenfeld, M. L., Ilyas, N., Kelly, L. L., Fabiano, E., ... Della Sala, F. (2011). Interfacial electronic structure of the dipolar vanadyl naphthalocyanine on Au(111): "Push-Back" vs dipolar effects. Journal of Physical Chemistry C, 115(43), 21128-21138. https://doi.org/10.1021/jp204720a

Interfacial electronic structure of the dipolar vanadyl naphthalocyanine on Au(111) : "Push-Back" vs dipolar effects. / Terentjevs, Aleksandrs; Steele, Mary P.; Blumenfeld, Michael L.; Ilyas, Nahid; Kelly, Leah L.; Fabiano, Eduardo; Monti Masel, Oliver L A; Della Sala, Fabio.

In: Journal of Physical Chemistry C, Vol. 115, No. 43, 03.11.2011, p. 21128-21138.

Research output: Contribution to journalArticle

Terentjevs, A, Steele, MP, Blumenfeld, ML, Ilyas, N, Kelly, LL, Fabiano, E, Monti Masel, OLA & Della Sala, F 2011, 'Interfacial electronic structure of the dipolar vanadyl naphthalocyanine on Au(111): "Push-Back" vs dipolar effects', Journal of Physical Chemistry C, vol. 115, no. 43, pp. 21128-21138. https://doi.org/10.1021/jp204720a
Terentjevs, Aleksandrs ; Steele, Mary P. ; Blumenfeld, Michael L. ; Ilyas, Nahid ; Kelly, Leah L. ; Fabiano, Eduardo ; Monti Masel, Oliver L A ; Della Sala, Fabio. / Interfacial electronic structure of the dipolar vanadyl naphthalocyanine on Au(111) : "Push-Back" vs dipolar effects. In: Journal of Physical Chemistry C. 2011 ; Vol. 115, No. 43. pp. 21128-21138.
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