38 citations · 141 across the 13 of their papers we have counts for
13 papers
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces
Julia Westermayr, Shayantan Chaudhuri, Andreas Jeindl +2
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin fil…
The role of adatoms for the adsorption of F4TCNQ on Au(111)
Richard K. Berger, Andreas Jeindl, Lukas Hörmann +1
Organic adlayers on inorganic substrates often contain adatoms, which can be incorporated within the adsorbed molecular species, forming two-dimensional metal-organic frameworks at…
From a bistable adsorbate to a switchable interface: tetrachloropyrazine on Pt(111)
Lukas Hörmann, Andreas Jeindl, Oliver T. Hofmann
Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably linked to the interface st…
Electronic Properties of Tetraazaperopyrene Derivatives on Au(111): Energy Level Alignment and Interfacial Band Formation
Arnulf Stein, Daniela Rolf, Christian Lotze +9
N-Heteropolycyclic aromatic compounds are promising organic electron-transporting semiconductors for applications in field effect transistors. Here, we investigated the electronic…
Can we predict interface dipoles based on molecular properties?
Johannes J. Cartus, Andreas Jeindl, Oliver T. Hofmann
We apply high-throughput DFT calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to extract physically meaningful correlations between the a…
Interfacial charge transfer influences thin-film polymorphism
Fabio Calcinelli, Andreas Jeindl, Lukas Hörmann +3
The structure and chemical composition are the key parameters influencing the properties of organic thin films deposited on inorganic substrates. Such films often display structure…
How much does surface polymorphism influence the work function of organic/metal interfaces?
Andreas Jeindl, Lukas Hörmann, Oliver T. Hofmann
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work…
Towards targeted kinetic trapping of organic-inorganic interfaces: A computational case study
Anna Werkovits, Andreas Jeindl, Lukas Hörmann +2
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoet…
Surface Self-Assembly of Functionalized Molecules on Ag(111): More Than Just Chemical Intuition
Andreas Jeindl, Jari Domke, Lukas Hörmann +4
The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to…
Reproducibility of Potential Energy Surfaces of Organic/Metal Interfaces on the Example of PTCDA on Ag(111)
Lukas Hörmann, Andreas Jeindl, Oliver T. Hofmann
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the p…
Understanding the correlation between electronic coupling and energetic stability of molecular crystal polymorphs: The instructive case of quinacridone
Christian Winkler, Andreas Jeindl, Florian Mayer +3
A crucial factor determining charge transport in organic semiconductors is the electronic coupling between the molecular constituents, which is heavily influenced by the relative a…
SAMPLE: Surface structure search enabled by coarse graining and statistical learning
Lukas Hörmann, Andreas Jeindl, Alexander T. Egger +2
In this publication we introduce SAMPLE, a structure search approach for commensurate organic monolayers on inorganic substrates. Such monolayers often show rich polymorphism with…
Leaving the Valley: Charting the Energy Landscape of Metal/Organic Interfaces via Machine Learning
Michael Scherbela, Lukas Hörmann, Andreas Jeindl +2
The rich polymorphism exhibited by inorganic/organic interfaces is a major challenge for materials design. In this work we present a method to efficiently explore the potential ene…