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Proceedings Paper

Functionalization of ZnO surfaces with organic molecules
Author(s): N. H. Moreira; A. Garcia; A. L. Rosa; Th. Frauenheim
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Paper Abstract

The understanding of the interaction of organic species with inorganic surfaces and nanostructures constitutes a step forward in the development of novel hybrid devices, such as sensors and solar cells. In this work the structural and electronic properties of clean and defective ZnO non-polar surfaces modified with acetic acid have been investigated by using the self-consistent charge density-functional based tight-binding method (SCC-DFTB). In particular, the adsorption of acetic acid, the role of surface defects and the relevant mechanisms acting on surface stabilization are discussed.

Paper Details

Date Published: 1 March 2012
PDF: 4 pages
Proc. SPIE 8263, Oxide-based Materials and Devices III, 826312 (1 March 2012);
Show Author Affiliations
N. H. Moreira, Univ. Bremen (Germany)
A. Garcia, Univ. Bremen (Germany)
A. L. Rosa, Univ. Bremen (Germany)
Th. Frauenheim, Univ. Bremen (Germany)


Published in SPIE Proceedings Vol. 8263:
Oxide-based Materials and Devices III
Ferechteh H. Teherani; David C. Look; David J. Rogers, Editor(s)

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