Can we predict interface dipoles based on molecular properties?

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 case...

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Veröffentlicht in:	arXiv.org 2021-09
Hauptverfasser:	Cartus, Johannes J, Jeindl, Andreas, Hofmann, Oliver T
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge transfer Dipole moments First principles Molecular properties Physics - Materials Science Self-assembled monolayers Self-assembly Work functions
Online-Zugang:	Volltext
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