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Institute of Solid State Physics
In organic electronics, charge injection layers (CILs) are commonly added between the inorganic electrode and the active organic material to optimize charge injection (respectively extraction) barriers and exciton lifetimes in organic light emitting devices (OLEDs) or photovoltaic cells (OPVs). Most studies in this field have focused on the effect of the CIL on the effective work function on the substrate. The question how CILs affect the morphology of subsequently deposited organic material and what the effect on eventual charge transfer processes is remains open. Therefore, a density functional theory study based on advanced exchange-correlation functionals (including hybrid and non-local functionals), as well as many-body perturbation theory, such as the GW approach and the random-phase-approximation (RPA), is proposed in which the influence of various CILs on the morphology and electronic levels of the active organic material is analyzed for the example of different combinations of CILs and prototypical organic materials adsorbed on zinc oxide substrates. In collaboration with experimental partners, the mechanisms of bonding and interface dipole formation at technologically relevant interfaces will be investigated.