Electronic structure of self-assembled (fluoro)methylthiol monolayers on the Au(1 1 1) surface: Impact of fluorination and coverage density

Hong Li, Yiqun Duan, Pavel Paramonov, Veaceslav Coropceanu, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

We report the results of a density-functional theory study on a series of metal/organic interfaces consisting of self-assembled monolayers (SAMs) of methylthiol and mono-, di-, and tri-fluoromethylthiols, chemisorbed on the Au(1 1 1) surface. The effects of coverage density and extent of fluorination are examined. Both are found to strongly impact: (i) the component of the SAM dipole moment perpendicular to the surface; (ii) the SAM-induced work-function modification of the gold surface; and (iii) the energy-level alignments of both the highest occupied molecular levels and the molecular-signature states of the SAM with respect to the Fermi level of gold and, as a result, the ionization potential of the SAM when deposited on gold. Saturations of the effects are observed at the higher levels of fluorination and coverage.

Original languageEnglish (US)
Pages (from-to)70-77
Number of pages8
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume174
Issue number1-3
DOIs
StatePublished - Aug 1 2009

Keywords

  • Density-functional theory calculations
  • Metal-organic semiconductor interfaces
  • Molecular packing density
  • Self-assembled monolayers
  • Thiols

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Electronic structure of self-assembled (fluoro)methylthiol monolayers on the Au(1 1 1) surface: Impact of fluorination and coverage density'. Together they form a unique fingerprint.

Cite this