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Dr. rer. nat. Michael Lorke

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

Journal article

M. Lorke, A. Domínguez, A. L. da Rosa, T. Frauenheim
Photonics West - Optoelectronic Materials and Devices, 2014
Semantic Scholar DOI
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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.