Journal
ACS NANO
Volume 3, Issue 11, Pages 3513-3520Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn9010494
Keywords
computational modeling; density functional theory; electronic structure/processes/mechanisms; monolayers; organic electronics; molecular electronics; self-assembly; metal/organic interfaces
Ask authors/readers for more resources
Computational modeling is used to describe the mechanisms governing energy level alignment between an organic semiconductor (OSC) and a metal covered by various self-assembled monolayers (SAMS). In particular, we address the question to what extent and under what circumstances SAM-induced work-function modifications lead to an actual change of the barriers for electron and hole injection from the metal into the OSC layer. Depending on the nature of the SAM, we observe clear transitions between Fermi level pinning and vacuum-level alignment regimes. Surprisingly, although in most cases the pinning occurs only when the metal is present, it is not related to charge transfer between the electrode and the organic layer, Instead, charge rearrangements at the interface between the SAM and the OSC are observed, accompanied by a polarization of the SAM.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available