Understanding charge transfer in Donor-Acceptor/Metal systems: a combined theoretical and experimental study

We develop an e_ective potential approach for assessing the _ow 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 di_erent monolayers adsorbed on a Ag substrate. Speci_cally, we consider per_uorinated pentacene (PFP), copper phthalocyanine (CuPc), and their 1:1 mixture (PFP+CuPc) adsorbed on Ag(111).