Dresden 2017 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 29: Organic-Inorganic Hybrid Systems and Organic Films IV
O 29.4: Vortrag
Dienstag, 21. März 2017, 11:15–11:30, WIL A317
Electronic and optical properties of Organic/Inorganic Heterostructures from First Principles: PPP@ZnO — •Benjamin Höffling, Dimitri Nabok, Caterina Cocchi, and Claudia Draxl — Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin, Germany
The electronic properties of poly(para-phenylene) (PPP) adsorbed on the non-polar (001) surface of rocksalt (rs) ZnO are studied by means of all-electron density functional theory (DFT) and many-body perturbation theory within the G0W0 approach. We focus in particular on the question of the electronic band discontinuities at the interface and examine the influence of quantum confinement, molecular polarization, and charge redistribution. For our prototypical system, PPP@ZnO, we find a type-I heterostructure.
The band offsets derived from a G0W0 treatment of the interface structure are compared to values derived using simpler mesoscopic methods, like the electron-affinity rule or alignment via the electrostatic potential, revealing that these approaches are insufficient to even qualitatively predict the type of heterostructure of this kind of system.
We also explore the optical excitations of the interface system, compare them to the excitonic properties of the pristine PPP and ZnO, and discuss the methodological implications for the theoretical description of interface electronics.