Published May 28, 2014 | Version v1
Journal article

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

  • 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

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
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