Work function reduction by a redox-active organometallic sandwich complex

Alexander Hyla, Paul Winget, Hong Li, Chad Risko, Jean-Luc Bredas

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. © 2016 Elsevier B.V.
Original languageEnglish (US)
Pages (from-to)263-270
Number of pages8
JournalOrganic Electronics
StatePublished - Jul 14 2016


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