8 March 2014 Theoretical investigations of the electronic properties of functionalized zinc-oxide nanowires
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Proceedings Volume 8987, Oxide-based Materials and Devices V; 89870S (2014) https://doi.org/10.1117/12.2037560
Event: SPIE OPTO, 2014, San Francisco, California, United States
Abstract
We have determined electronic properties of methyl-phosphonic acid adsorbed on ZnO nanowire structures using semi-local and hybrid Hartree-Fock density functionals. We find a bidentate binding of the molecular groups to the ZnO surface and a strong enhancement of the density of states near the top of the valence band.
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M. Lorke, A. Domínguez, A. L. da Rosa, T. Frauenheim, "Theoretical investigations of the electronic properties of functionalized zinc-oxide nanowires", Proc. SPIE 8987, Oxide-based Materials and Devices V, 89870S (8 March 2014); doi: 10.1117/12.2037560; https://doi.org/10.1117/12.2037560
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