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.

References in corpus (9)

• SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
• Symbolic Regression in Materials Science
• Dipole formation at metal/PTCDA interfaces: Role of the Charge Neutrality Level
• Barrier formation at metal/organic interfaces: dipole formation and the Charge Neutrality Level
• Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
• Binding and Electronic Level Alignment of $\mathbf{\pi }$-Conjugated Systems on Metals
• All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT
• SAMPLE: Surface structure search enabled by coarse graining and statistical learning
• Reproducibility of Potential Energy Surfaces of Organic/Metal Interfaces on the Example of PTCDA on Ag(111)