In virtually all organic electronic and optoelectronic devices, the characteristics are to a significant extent controlled by the interfaces between inorganic materials (electrodes or dielectrics) and the active organic semiconductor layer. Using quantum-mechanical methods (mainly band-structure calculations), the detailed electronic properties of these interfaces are studied. The obtained results have also immediate consequences for the field of molecular and single-molecule electronics. (figure courtesy G. Heimel)

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, and Jean-Luc Brédas

Interface Energetics and Level Alignment at Covalent Metal-Molecule Junctions:π-Conjugated Thiols on Gold, Heimel Georg, Romaner Lorenz, Brédas Jean-Luc, Zojer Egber, Phys.Rev. Lett. 96 196806 (2006)

The Interface Energetics of Self-Assembled Monolayers on Metals, Georg Heimel, Lorenz Romaner, Egbert Zojer and Jean-Luc Bredas, ACCOUNTS OF CHEMICAL RESEARCH 10.1021/ar700284q