Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 41: Poster: Metal Substrates - Structure, Epitaxy, Growth and Adsorption
O 41.7: Poster
Dienstag, 13. März 2018, 18:15–20:30, Poster A
First principles investigations on the electronic structure of mercaptocarboxylic acids adsorbed on ZnO surfaces — •Dennis Franke1, Michael Lorke1, Andreia Luisa da Rosa2, and Thomas Frauenheim1 — 1Bremen Center for Computational Materials Science, University of Bremen, Germany — 2Universidade Federal de Minas Gerais, Dept. of Physics, Brazil
Scientific interest in devices consisting of organic and inorganic materials has grown over the past years. Such devices based on nanostructures are very sensitive to adsorbed compounds due to their large surface to volume ratios. In this work we investigate the electronic properties of mercaptocarboxylic acids (MPA) SH-(CH2)n-COOH adsorbed on ZnO-(1010) surfaces via density functional theory calculations (DFT) using semi-local and hybrid exchange-correlation functionals. Previous DFT based results have shown that functionalizing the ZnO surface with a thiol group leads to molecular states inside the band gap. We find two possible binding modes for the thiol group on the surface, a monodentate and a bridge mode. We study the influence of both binding modes for different lengths of the methylene chain (n=1, 2, 4, 5, 7) on the density of states (DOS) and the dielectric function to draw conclusions about the possibility to tune the optical properties of ZnO nanostructures.