Cs doping effects on electronic structure of thin nanotubes

Mohammad Khazaei, Amir A. Farajian, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Using ab initio density functional simulations, we investigate the localization of energy states and the changes of the electronic structures in pristine and Cs-doped cap and stem (5, 5) nanotubes. Although the pristine capped structure has a semiconducting character, the doped capped structures are metallic. For the (5, 5) stem, the dangling bonds created as a result of Cs collisions result in generation of extra states within the pseudogap, such that the density of states at Fermi energy is increased. The localization of the states near the Fermi energy at the cap, and the reduction of the work functions of Cs-doped capped structures make them suitable for field emission.

Original languageEnglish
Pages (from-to)152-158
Number of pages7
JournalComputational Materials Science
Volume36
Issue number1-2
DOIs
Publication statusPublished - 2006 May 1

Keywords

  • Adsorption
  • Carbon nanotube
  • Cesium
  • Field emission

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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