Origin of the p-type character of AuCl3 functionalized carbon nanotubes

Altynbek Murat, Ivan Rungger, Chengjun Jin, Stefano Sanvito, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

The microscopic origin of the p-type character of AuCl3 functionalized carbon nanotubes (CNTs) is investigated using first-principles self-interaction corrected density functional theory (DFT). Recent DFT calculations suggest that the p-type character of AuCl3 functionalized CNTs is due to the Cl atoms adsorbed on the CNTs. We test this hypothesis and show that adsorbed Cl atoms only lead to a p-type character for very specific concentrations and arrangements of the Cl atoms, which furthermore are not the lowest energy configurations. We therefore investigate alternative mechanisms and conclude that the p-type character is due to the adsorption of AuCl4 molecules. The unraveling of the exact nature of the p-doping adsorbates is a key step for further development of AuCl3 functionalized CNTs in water sensor applications. © 2014 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)3319-3323
Number of pages5
JournalThe Journal of Physical Chemistry C
Volume118
Issue number6
DOIs
StatePublished - Jan 29 2014

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials

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