title: A Toolbox for Controlling the Energetics and Localization of Electronic States in Self-Assembled Organic Monolayers.
abstract: Controlling the nature of the electronic states within organic layers holds the promise of truly molecular electronics. To achieve that we, here, develop a modular concept for a versatile tuning of electronic properties in organic monolayers and their interfaces. The suggested strategy relies on directly exploiting collective electrostatic effects, which emerge naturally in an ensemble of polar molecules. By means of quantum-mechanical modeling we show that in this way monolayer-based quantum-cascades and quantum-well structures can be realized, which allow a precise control of the local electronic structure and the localization of electronic states. Extending that concept, we furthermore discuss strategies for activating spin sensitivity in specific regions of an organic monolayer.
authors.affiliation: Institute of Solid State Physics, NAWI Graz Graz University of Technology Petersgasse 16 A-8010 Graz Austria.
authors.forename: Bernhard
authors.initials: B
authors.lastname: Kretz
authors.affiliation: Institute of Solid State Physics, NAWI Graz Graz University of Technology Petersgasse 16A-8010 Graz Austria; Department of Materials and Interfaces Weizmann Institute of Science Rehovoth 76100 Israel.
authors.forename: David A
authors.initials: DA
authors.lastname: Egger
authors.affiliation: Institute of Solid State Physics, NAWI Graz Graz University of Technology Petersgasse 16 A-8010 Graz Austria.
authors.forename: Egbert
authors.initials: E
authors.lastname: Zojer
keywords: collective electrostatics; density‐functional theory; interface design; monolayer quantum‐well; self‐assembled monolayer