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

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