Binding modes of fluorinated benzylphosphonic acids on the polar ZnO surface and impact on work function

Christopher Wood, Hong Li, Paul Winget, Jean Luc Brédas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

Abstract

The interfaces formed between a zinc-terminated polar zinc oxide (0002) surface and a series of chemisorbed fluorinated benzylphosphonic acids have been studied at the density functional theory level. The results indicate that there occur substantial changes in the adsorption energy and surface work function whether the binding mode is bidentate or tridentate. Also, the trends and magnitude of the various factors that determine the total modifications in work function markedly vary between the two binding modes. We have also calculated the oxygen core-level binding energy shifts of the PO 3 moiety with respect to the oxygen atoms in bulk ZnO; good agreement is obtained between the calculated values of the core-level binding energy shifts for the tridentate binding mode and available X-ray photoelectron spectroscopy data.

Original languageEnglish (US)
Pages (from-to)19125-19133
Number of pages9
JournalJournal of Physical Chemistry C
Volume116
Issue number36
DOIs
StatePublished - Sep 13 2012
Externally publishedYes

ASJC Scopus subject areas

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

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