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

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

doi:10.1021/jp4100153

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 journal › Article › peer-review

22 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 language	English (US)
Pages (from-to)	3319-3323
Number of pages	5
Journal	The Journal of Physical Chemistry C
Volume	118
Issue number	6
DOIs	https://doi.org/10.1021/jp4100153
State	Published - Jan 29 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.

ASJC Scopus subject areas

Surfaces, Coatings and Films
General Energy
Physical and Theoretical Chemistry
Electronic, Optical and Magnetic Materials

Access to Document

10.1021/jp4100153

Cite this

@article{0c870c3ce5e1462b813ab5957c30d984,

title = "Origin of the p-type character of AuCl3 functionalized carbon nanotubes",

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. {\textcopyright} 2014 American Chemical Society.",

author = "Altynbek Murat and Ivan Rungger and Chengjun Jin and Stefano Sanvito and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.",

year = "2014",

month = jan,

day = "29",

doi = "10.1021/jp4100153",

language = "English (US)",

volume = "118",

pages = "3319--3323",

journal = "The Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "6",

}

TY - JOUR

T1 - Origin of the p-type character of AuCl3 functionalized carbon nanotubes

AU - Murat, Altynbek

AU - Rungger, Ivan

AU - Jin, Chengjun

AU - Sanvito, Stefano

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.

PY - 2014/1/29

Y1 - 2014/1/29

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/563394

UR - https://pubs.acs.org/doi/10.1021/jp4100153

UR - http://www.scopus.com/inward/record.url?scp=84894094917&partnerID=8YFLogxK

U2 - 10.1021/jp4100153

DO - 10.1021/jp4100153

M3 - Article

SN - 1932-7447

VL - 118

SP - 3319

EP - 3323

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 6

ER -

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

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this