Can We Predict Interface Dipoles Based on Molecular Properties?

We apply high-throughput density functional theory 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: (1) hypothetical, free-standing self-assembled monolayers with a large intrinsic dipole moment and (2) 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 the literature. For the latter, highly accurate correlations are found, which are, however, clearly unphysical.