Regensburg 2013 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 97: ZnO

HL 97.3: Talk

Friday, March 15, 2013, 10:00–10:15, H16

Atomistic simulations of organic/ZnO hybrid nanowires — •Adriel Domínguez, Svea grosse Holthaus, Andreia da Rosa, and Thomas Frauenheim — Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359, Bremen, Germany

The understanding of the interaction of organic species with inorganic surfaces and nanostructures constitutes an important step in the development of semiconductor hybrid devices such as solar cells and biosensors. Density functional theory has been employed to investigate the atomic and electronic structure of ZnO nanowires modified with glycine and substituted methane molecules. We have identified -COOH, -NH2, -PO(OH)2 and -SH as suitable anchoring groups for binding to the ZnO nanowires[1-3]. We have found three relevant mechanisms acting on the interface stabilisation: passivation of surface oxygen lone-pairs via dissociative chemisorption processes, electrostatic adsorbate-interaction involving Zn surface sites and hydrogen bonding involving adsorbates and oxygen surface sites. We will further discuss the role of water and hydroxyl groups on the adsorption mode and stabilisation of these functional groups[4].

References: [1] N. H. Moreira, A. L. da Rosa, Th. Frauenheim, Appl. Phys. Lett. 94, 193109 (2009). [2] N. H. Moreira, A. Dominguez, Th. Frauenheim, and A. L. da Rosa, Phys. Chem. Chem. Phys. 14, 15445 (2012). [3] X. Q. Shi, H. Xu, M. A. van Hove, N. H. Moreira, A. L. da Rosa and Th. Frauenheim, Surf. Sci. 606,289 (2012). [4] A. Dominguez, S. grosse Holthaus, A. L da Rosa and Th. Frauenheim, to be submitted.