Toward control of the metal-organic interfacial electronic structure in molecular electronics: A first-principles study on self-assembled monolayers of π-conjugated molecules on noble metals

Georg Heimel*, Lorenz Romaner, Egbert Zojer, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

241 Scopus citations

Abstract

Self-assembled monolayers (SAMs) of organic molecules provide an important tool to tune the work function of electrodes in plastic electronics and significantly improve device performance. Also, the energetic alignment of the frontier molecular orbitals in the SAM with the Fermi energy of a metal electrode dominates charge transport in single-molecule devices. On the basis of first-principles calculations on SAMs of π-conjugated molecules on noble metals, we provide a detailed description of the mechanisms that give rise to and intrinsically link these interfacial phenomena at the atomic level. The docking chemistry on the metal side of the SAM determines the level alignment, while chemical modifications on the far side provide an additional, independent handle to modify the substrate work function; both aspects can be tuned over several eV. The comprehensive picture established in this work provides valuable guidelines for controlling charge-carrier injection in organic electronics and current-voltage characteristics in single-molecule devices.

Original languageEnglish (US)
Pages (from-to)932-940
Number of pages9
JournalNano Letters
Volume7
Issue number4
DOIs
StatePublished - Apr 1 2007

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

Fingerprint

Dive into the research topics of 'Toward control of the metal-organic interfacial electronic structure in molecular electronics: A first-principles study on self-assembled monolayers of π-conjugated molecules on noble metals'. Together they form a unique fingerprint.

Cite this