Theoretical investigations of the electronic  properties of functionalized zinc-oxide nanowires

M. Lorke; A. Domínguez; A. L. da Rosa; T. Frauenheim

doi:10.1117/12.2037560

8 March 2014 Theoretical investigations of the electronic properties of functionalized zinc-oxide nanowires

M. Lorke, A. Domínguez, A. L. da Rosa, T. Frauenheim

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.

Citation Download Citation

M. Lorke, A. Domínguez, A. L. da Rosa, and 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); https://doi.org/10.1117/12.2037560

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