Journal article
M. Lorke, A. Domínguez, A. L. da Rosa, T. Frauenheim
Photonics West - Optoelectronic Materials and Devices, 2014
Photonics West - Optoelectronic Materials and Devices, 2014
Semantic Scholar
DOI
Cite
Cite
APA
Click to copy
Lorke, M., Domínguez, A., da Rosa, A. L., & Frauenheim, T. (2014). Theoretical investigations of the electronic properties of functionalized zinc-oxide nanowires. Photonics West - Optoelectronic Materials and Devices.
Chicago/Turabian
Click to copy
Lorke, M., A. Domínguez, A. L. da Rosa, and T. Frauenheim. “Theoretical Investigations of the Electronic Properties of Functionalized Zinc-Oxide Nanowires.” Photonics West - Optoelectronic Materials and Devices (2014).
MLA
Click to copy
Lorke, M., et al. “Theoretical Investigations of the Electronic Properties of Functionalized Zinc-Oxide Nanowires.” Photonics West - Optoelectronic Materials and Devices, 2014.
BibTeX Click to copy
@article{m2014a,
title = {Theoretical investigations of the electronic properties of functionalized zinc-oxide nanowires},
year = {2014},
journal = {Photonics West - Optoelectronic Materials and Devices},
author = {Lorke, M. and Domínguez, A. and da Rosa, A. L. and Frauenheim, T.}
}
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.
