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In the field of organic electronics, a central issue is to assess how the frontier electronic levels of two adjacent organic layers align with respect to one another at the interface. This alignment can be driven by the presence of a partial charge transfer and the formation of an interface dipole; it plays a key role for instance in determining the rates of exciton dissociation or exciton formation...
We present an extensive theoretical study of a self-assembled monolayer of a prototype π-conjugated thiol on Au(111). A series of experimentally accessible quantities are calculated and compared to available experimental data. After assessing the methodology and re-evaluating experimental data in the light of our theoretical results, we focus on the interfacial phenomena determining the modification...
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