TDAE chemisorbed on gold

• DFT calculations on tetrakis(dimethylamino)ethylene (TDAE) interacting with a gold surface have been performed. A monolayer of TDAE deposited on a gold surface creates an interface dipole, which decreases the barrier for electron injection from a gold contact into an (organic) electroactive material. This was studied by simulating the complex in two different ways, using a slab model and using a gold cluster surface. These approaches are shown to be complementary: the cluster results apply to the situation of isolated molecules and the slab results describe the case of interacting TDAE molecules on the gold surface. We found that there is a transfer of around one electronic charge per TDAE to the gold in the limit of non-interacting TDAE molecules. This charge transfer results in the formation of an interface dipole and a corresponding lowering of the work function of the surface. The lowering of the work function increases with increasing coverage and is as large as 2.4 eV for a monolayer of TDAE on gold. Due to depolarization effects, the charge transfer in this state is reduced to 0.56 times the electronic charge.

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