Ab initio density functional theory investigation of Li-intercalated zinc oxide nanotube bundles

We have investigated the energetic, and geometric and electronic structure of Li-intercalated (5,5) zinc oxide nanotube (ZnONT) bundles via density functional theory as implemented in the code WIEN2k. Our results showed that the most prominent effect of Li intercalation on the electronic band struct...

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Bibliographic Details
Published in:Solid state sciences 2010-12, Vol.12 (12), p.2042-2046
Main Authors: Fathalian, Ali, Valedbagi, Shahoo, Jalilian, Jaafar
Format: Article
Language:English
Subjects:
Bundles
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Density functional theory
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals
Exact sciences and technology
Fermi surfaces
Intercalation
Materials science
Nanocomposites
Nanomaterials
Nanoscale materials and structures: fabrication and characterization
Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
Nanostructure
Nanotubes
Physics
Semiconductors
Structure of solids and liquids
crystallography
Zinc oxide
Zinc oxide nanotube bundle
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Summary:We have investigated the energetic, and geometric and electronic structure of Li-intercalated (5,5) zinc oxide nanotube (ZnONT) bundles via density functional theory as implemented in the code WIEN2k. Our results showed that the most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the ZnONTs. All the Li-intercalated (5,5) ZnONT bundles are predicted to be metallic representing a substantial change in electronic properties relative to the undoped bundle, which is a wide band gap semiconductor. Both inside of the nanotube and the interstitial spaces are susceptible for intercalation. The present calculations suggest that the single-walled zinc oxide nanotube (SwZnONT) bundle is a promising candidate for the anode material in battery applications. [Display omitted]
ISSN:1293-2558
1873-3085
DOI:10.1016/j.solidstatesciences.2010.08.024