Understanding charge transfer in donor-acceptor/metal systems: A combined theoretical and experimental study

We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor–acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and X-ray photoemission spectroscopy (XPS) measurements of the core-level shifts for three different monolayers adsorbed on a Ag substrate. Specifically, we consider perfluorinated pentacene (PFP), copper phthalocyanine (CuPc), and their 1:1 mixture (PFP+CuPc) adsorbed on Ag(111).