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

• 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
• ISSN: 1293-2558; 1873-3085
• DOI: 10.1016/j.solidstatesciences.2010.08.024

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]