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

Handle URI:
http://hdl.handle.net/10754/563394
Title:
Origin of the p-type character of AuCl3 functionalized carbon nanotubes
Authors:
Murat, Altynbek; Rungger, Ivan; Jin, Chengjun; Sanvito, Stefano; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry C
Issue Date:
13-Feb-2014
DOI:
10.1021/jp4100153
Type:
Article
ISSN:
19327447
Sponsors:
Financial support and computational resources have been provided by King Abdullah University of Science and Technology (ACRAB project). Calculations have been performed on the Shaheen supercomputer and Noor Linux cluster.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorMurat, Altynbeken
dc.contributor.authorRungger, Ivanen
dc.contributor.authorJin, Chengjunen
dc.contributor.authorSanvito, Stefanoen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T11:47:30Zen
dc.date.available2015-08-03T11:47:30Zen
dc.date.issued2014-02-13en
dc.identifier.issn19327447en
dc.identifier.doi10.1021/jp4100153en
dc.identifier.urihttp://hdl.handle.net/10754/563394en
dc.description.abstractThe 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.en
dc.description.sponsorshipFinancial support and computational resources have been provided by King Abdullah University of Science and Technology (ACRAB project). Calculations have been performed on the Shaheen supercomputer and Noor Linux cluster.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleOrigin of the p-type character of AuCl3 functionalized carbon nanotubesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalThe Journal of Physical Chemistry Cen
dc.contributor.institutionSchool of Physics, CRANN, Trinity College Dublin, Irelanden
kaust.authorMurat, Altynbeken
kaust.authorSchwingenschlögl, Udoen
kaust.authorJin, Chengjunen
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