Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

O: Fachverband Oberflächenphysik

O 30: Metal & Semiconductor substrates: Structure, epitaxy and growth – Poster

O 30.4: Poster

Montag, 9. März 2026, 18:00–20:00, P2

Should Doping be illegal at inorganic/organic Interfaces — •Aleksey Sokolov, Christoph Wachter, and Oliver T. Hofmann — Institute of Solid State Physics, Graz University of Technology, Graz, 8010, Austria

Organic/inorganic-semiconductor interfaces are central to the performance of devices such as organic light-emitting diodes and photovoltaic cells. The geometric arrangements of the molecules at the interface, known as polymorphism, heavily influence the properties of the interface, such as ionization energy, electron affinity, and charge mobility. Which arrangement molecules assume under given deposition conditions is governed by a variety of factors, such as the molecular size and shape, the intermolecular interactions as well as the molecule-substrate interactions, particularly the adsorption-induced charge-transfer. The amount of charge transfer, however, is critically determined by the substrate's doping concentration. Although there are now successful methods in predicting stable polymorphs, the role of the substrate doping for the interface polymorphism is not sufficiently understood. In this work, we use density functional theory in combination with the machine learning-driven structure search method SAMPLE to investigate how doping-induced charge transfer influences the thermodynamically stable phases of the example of F4TCNQ on ZnO. The results give insight into the interplay between doping, charge transfer, and interface structure, which can be used to generalize the effects in similar systems.

Keywords: Polymorphism; Inorganic/Organic Semiconductor Interfaces; Machine Learning; Band bending