Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 81: Oxide and Insulator Surfaces III

O 81.1: Vortrag

Donnerstag, 3. April 2014, 16:00–16:15, PHY C 213

Surface core-level shifts of zinc oxide — •Navid Abedi Khaledi and Georg Heimel — Institut für Physik, Humboldt Universität zu Berlin, Brook-Taylor-Straße 6, 12489 Berlin, Germany

X-ray photo-emission spectroscopy (XPS) is an extremely useful tool for understanding the chemical composition of any surface. However, interpretation of experimental results is not always straightforward. To this aim, we perform density functional theory (DFT) based calculations of the most probable structures of Zinc oxide's complex (0001), (000-1) and (10-10) surfaces. Chemical core-level shifts are then obtained from total-energy differences and Slater's transition-state theorem. XPS intensities are estimated from tabulated values for electron mean free paths. In the end, we produce peak shapes with a combination of Lorentzian and Gaussian functions, allowing direct comparison with experimental spectra.