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 Vol. 12; no. 12; pp. 2042 - 2046
Main Authors: Fathalian, Ali, Valedbagi, Shahoo, Jalilian, Jaafar
Format: Journal Article
Language:English
Published: Issy-les-Moulineaux Elsevier Masson SAS 01-12-2010
Elsevier Masson
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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]
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ISSN:1293-2558
1873-3085
DOI:10.1016/j.solidstatesciences.2010.08.024