Work function reduction by a redox-active organometallic sandwich complex

Alexander S. Hyla, Paul Winget, Hong Li, Chad Risko, Jean Luc Brédas

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


We have investigated, at the density functional theory level, the geometric and electronic structures of the pentamethyliridocene (IrCpCp*) monomer and dimer adsorbed on the Au(111) and indium tin oxide (ITO) (222) surfaces, as well as their impact on the work functions. Our calculations show that the adsorption of a monomer lowers the work function of ITO(222) by 1.2 eV and Au(111) by 1.2–1.3 eV. The main origin for this reduction is the formation of an interface dipole between the monomer and the substrate via charge transfer. Dimer adsorption as well as adsorption of possible byproducts formed from dimer bond-cleavage in solution, show a lesser ability to lower the work function.

Original languageEnglish
Pages (from-to)263-270
Number of pages8
JournalOrganic Electronics
StatePublished - Oct 1 2016

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V.


  • Density functional theory
  • Metallocene dimers
  • Work function reduction

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Chemistry
  • Condensed Matter Physics
  • Materials Chemistry
  • Electrical and Electronic Engineering
  • Biomaterials


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