Interface energetics and level alignment at covalent metal-molecule junctions: π-conjugated thiols on gold

Georg Heimel, Lorenz Romaner, Jean Luc Brédas, Egbert Zojer

Research output: Contribution to journalArticlepeer-review

244 Scopus citations

Abstract

The energetics at the interfaces between metal and monolayers of covalently bound organic molecules is studied theoretically. Despite the molecules under consideration displaying very different frontier orbital energies, the highest occupied molecular levels are found to be pinned at a constant energy offset with respect to the metal Fermi level. In contrast, the molecular properties strongly impact the metal work function. These interfacial phenomena are rationalized in terms of charge fluctuations and electrostatics at the atomic length scale as determined by first-principles calculations.

Original languageEnglish (US)
Article number196806
JournalPhysical review letters
Volume96
Issue number19
DOIs
StatePublished - 2006
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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