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

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.
Authors:
; ; ;  [1] ; ;  [2] ;  [3]
  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)
Publication Date:
OSTI Identifier:
22304281
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; NANOSTRUCTURES; NANOWIRES; OPTICAL PROPERTIES; QUANTUM WIRES; SURFACES; ZINC OXIDES