Published May 28, 2014
| Version v1
Journal article
First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces
Creators
- 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)
Description
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.
Additional details
Identifiers
- DOI
- 10.1063/1.4879676;
Publishing Information
- Journal Title
- Journal of Applied Physics
- Journal Volume
- 115
- Journal Issue
- 20
- Journal Page Range
- p. 203720-203720.9
- ISSN
- 0021-8979
- CODEN
- JAPIAU
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 46010453
- Subject category
- S77: NANOSCIENCE AND NANOTECHNOLOGY;
- Descriptors DEI
- DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; NANOSTRUCTURES; NANOWIRES; OPTICAL PROPERTIES; QUANTUM WIRES; SURFACES; ZINC OXIDES
- Descriptors DEC
- CALCULATION METHODS; CHALCOGENIDES; NANOSTRUCTURES; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; VARIATIONAL METHODS; ZINC COMPOUNDS
Optional Information
- Notes
- (c) 2014 AIP Publishing LLC