Regensburg 2016 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 96: Structure of Solid/Liquid Interfaces II

O 96.5: Vortrag

Freitag, 11. März 2016, 11:30–11:45, S052

A first-principles study on the phase stability of ZnO(0001)-Zn surfaces — •Suhyun Yoo, Mira Todorova, and Joerg Neugebauer — Department of Computational Materials Design, Max-Planck-Institut fuer Eisenforschung GmbH, Duesseldorf, Germany

Zinc oxide is a wide bandgap semiconductor, which is intensively studied due to its applications in different fields, such as (photo-)catalysis, protective coating, optoelectronics and others. Knowledge of the surface structures which form when ZnO surfaces come into contact with different environments (gas phase, liquid) and are thermodynamically stable is important in the context of most of these applications. Focusing on the polar Zn terminated ZnO(0001) surface we combine density functional theory (DFT) calculations with thermodynamic concepts to study how the stability of surface phases forming on ZnO(0001)-Zn surfaces [1] is influenced by (i) the improved description of the band gap, as achieved by DFT-HSE calculations and (ii) the contact with an aqueous environment. Modelling liquid water by an implicit solvation model [2], we utilize our recent electrochemical approach [3] to construct a surface Pourbaix diagrams for this surface.

[1] M. Valtiner, M. Todorova, G. Grundmeier, and J. Neugebauer, Phys. Rev. Lett. 103, 065502 (2009).

[2] K. Mathew, R. Sundararaman, K. Letchworth-Weaver, T.A. Arias, and R.G. Hennig, J. Chem. Phys. 140, 084106 (2014).

[3] M. Todorova and J. Neugebauer, Phys. Rev. Applied 1, 014001 (2014).