Reference : Electronic charge rearrangement at metal/organic interfaces induced by weak van der W...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science; Computational Sciences
Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions
Ferri, Nicola []
Ambrosetti, Alberto []
Tkatchenko, Alexandre mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Physical Review Materials
[en] Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a key role in a wide range of applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. It is common to utilize electrostatics and Pauli pushback to control the interface electronic properties, while the ubiquitous van der Waals (vdW) interactions are often considered to have a negligible direct contribution (beyond the obvious structural relaxation). Here, we apply a fully self-consistent Tkatchenko-Scheffler vdW density functional to demonstrate that the weak vdW interactions can induce sizable charge rearrangements at hybrid metal/organic systems (HMOS). The complex vdW correlation potential smears out the interfacial electronic density, thereby reducing the charge transfer in HMOS, changes the interface work functions by up to 0.2 eV, and increases the interface dipole moment by up to 0.3 Debye. Our results suggest that vdW interactions should be considered as an additional control parameter in the design of hybrid interfaces with the desired electronic properties.

File(s) associated to this reference

Fulltext file(s):

Open access
107-self-consistent-vdW-surfaces-PRM-2017.pdfPublisher postprint2.65 MBView/Open

Bookmark and Share SFX Query

All documents in ORBilu are protected by a user license.