Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions

Hybrid metal/organic systems are typically used as models for novel nanoscale interfaces. In particular, the adsorption of molecules on a metal surface implies a rearrangement of electron density, which can be used to modulate the electronic properties of the device. Application of a fully self-consistent Tkatchenko-Scheffler van der Waals density functional demonstrates that these weak interactions can induce large charge rearrangements, leading to nontrivial modifications of interface dipoles, charge transfer phenomena and work functions. Therefore van der Waals interactions should be considered as an additional control parameter in the design of hybrid interfaces with desired electronic properties.