First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

Journal Article · Wed May 28 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4879676· OSTI ID:22304281

Dominguez, A.; Lorke, M.; Rosa, A. L.; Frauenheim, Th. ^[1]; Schoenhalz, A. L.; Dalpian, G. M. ^[2]; Rocha, A. R. ^[3]

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1. BCCMS, Universität Bremen, Am Fallturm 1, 28359 Bremen (Germany)
2. CCNH, Universidade Federal do ABC, Av. dos Estados 5001, Santo André (Brazil)
3. IFT, Universidade Estadual Paulista, R. Dr. Bento Teobaldo Ferraz, 271, São Paulo (Brazil)

We report on density functional theory investigations of the electronic properties of monofunctional ligands adsorbed on ZnO-(1010) surfaces and ZnO nanowires using semi-local and hybrid exchange-correlation functionals. We consider three anchor groups, namely thiol, amino, and carboxyl groups. Our results indicate that neither the carboxyl nor the amino group modify the transport and conductivity properties of ZnO. In contrast, the modification of the ZnO surface and nanostructure with thiol leads to insertion of molecular states in the band gap, thus suggesting that functionalization with this moiety may customize the optical properties of ZnO nanomaterials.

• OSTI ID: 22304281
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
NANOSTRUCTURES
NANOWIRES
OPTICAL PROPERTIES
QUANTUM WIRES
SURFACES
ZINC OXIDES