Regensburg 2019 – scientific programme

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O: Fachverband Oberflächenphysik

O 37: Metal Oxide Surfaces II: Structure, Epitaxy and Growth

O 37.8: Talk

Tuesday, April 2, 2019, 15:45–16:00, H16

Structural characteristics of oxide surfaces from quantum-mechanical calculations — •Maofeng Dou and Maria Fyta — Institute of Computational Physics, Universität Stuttgart,Allmandring 3, 70569 Stuttgart, Germany

Oxide surfaces are studied here by means of quantum-mechanical calculations implementing the density functional theory. We investigate different surfaces made of ZnO, TiO2, and SiO2. These are analyzed with respect to their structure and morphology. Through our simulations, we also assess their stability with respect to the different crystallographic planes taken to cut the surface from the bulk crystal. Amorphous surfaces are also considered and the influence of density and surface roughness is assessed. Our results underline the characteristics in their electronic properties, such as the electronic density of states and their band structure. These are compared to their bulk counterparts and show distinct features. In the end, we will discuss the relevance of these oxide surfaces in accommodating an organic layer to form inorganic/organic hybrid materials.