Functionalization of ZnO surfaces with organic molecules

N. H. Moreira; A. Garcia; A. L. Rosa; Th. Frauenheim

doi:10.1117/12.910216

1 March 2012 Functionalization of ZnO surfaces with organic molecules

N. H. Moreira, A. Garcia, A. L. Rosa, Th. Frauenheim

Proceedings Volume 8263, Oxide-based Materials and Devices III; 826312 (2012) https://doi.org/10.1117/12.910216
Event: SPIE OPTO, 2012, San Francisco, California, United States

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.

Citation Download Citation

N. H. Moreira, A. Garcia, A. L. Rosa, and Th. Frauenheim "Functionalization of ZnO surfaces with organic molecules", Proc. SPIE 8263, Oxide-based Materials and Devices III, 826312 (1 March 2012); https://doi.org/10.1117/12.910216

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