Can we predict interface dipoles based on molecular properties?

Abstract

We apply high-throughput DFT calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to extract physically meaningful correlations between the adsorption-induced work function modifications and the properties of the constituents. We separately investigate two cases: Hypothetical, free standing self-assembled monolayers with a large intrinsic dipole moment, and metal-organic interfaces with a large charge-transfer induced dipole. For the former we find - without notable prior assumptions - the Topping model, as expected from literature. For the latter, highly accurate correlations are found, which are, however, clearly unphysical.