Regensburg 2016 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 37: Organic-Inorganic Systems II: Energy Level Alignment (organized by O)

CPP 37.3: Talk

Wednesday, March 9, 2016, 11:15–11:30, S054

Structure and stoichiometry prediction of zinc oxide surfaces — •Philipp Herrmann, Navid Abedi Khaledi, and Georg Heimel — Institut für Physik, Humboldt Universität zu Berlin, Germany

Despite their great potential as transparent electrodes in organic electronics and as integral, active components in hybrid (opto-)electronic devices, full control over the surfaces of transition-metal oxides has remained elusive. Atomistic details of their structure and stoichiometry have proven hard to assess, rendering application-relevant surface properties, such as the work function, highly dependent on environment and preparation conditions.

Here, on the example of zinc oxide, I will present a revised approach to the ab-initio prediction of atomistic surface structure and stoichiometry as a function of environmental conditions, specifically temperature and atmospheric composition. The predicted structures will be discussed in terms of their experimental signatures in photoelectron spectroscopy, notably surface core-level shifts and work function.

This work thus paves the way for the targeted in-silico design of functional inorganic/organic hybrid interfaces.