Understanding Charge Transfer in Donor-Acceptor/Metal Systems: A Combined Theoretical and Experimental Study

TL;DR

This study combines theoretical modeling and experimental measurements to analyze charge transfer in donor-acceptor/metal systems, focusing on core-level shifts in specific monolayer adsorptions on silver substrates.

Contribution

It introduces an effective potential approach based on core-level shifts, integrating DFT calculations and XPS data for detailed charge transfer analysis.

Findings

Effective potential approach developed for charge flow assessment

DFT and XPS measurements performed on three monolayer systems

Insights into charge transfer mechanisms in donor-acceptor/metal interfaces

Abstract

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).