Origin of the p-Type Character of AuCl3 Functionalized Carbon Nanotubes
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2014Access:
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Murat, A, Rungger, I, Jin, CJ, Sanvito, S, Schwingenschlogl, U, Origin of the p-Type Character of AuCl3 Functionalized Carbon Nanotubes, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 6, 2014, 3319-3323Download Item:
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Abstract:
The microscopic origin of the p-type character of AuCl
3
functionalized carbon nanotubes
(CNTs) is investigated using first-principles self-interaction corrected density functional the-
ory (DFT). Recent DFT calculations suggest that the p-type character of AuCl
3
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 ar-
rangements 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 AuCl
4
molecules. The unraveling of the exact nature of the p-doping ad-
sorbates is a key step for further development of AuCl
3
functionalized CNTs in water sensor
applications.
Author's Homepage:
http://people.tcd.ie/sanvitosDescription:
PUBLISHED
Author: RUNGGER, IVAN; SANVITO, STEFANO
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Series/Report no:
JOURNAL OF PHYSICAL CHEMISTRY C118
6
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Full text availableKeywords:
p-type doping, CNT, sensor, chemical functionalization, chemical functionalization, sensor, CNT, p-type dopingDOI:
http://dx.doi.org/10.1021/jp4100153ISSN:
1932-7447Licences: