Mechanism of H2O-Induced Conductance Changes in AuCl4-Functionalized CNTs

Murat, Altynbek; Rungger, Ivan; Sanvito, Stefano; Schwingenschlögl, Udo

Mechanism of H2O-Induced Conductance Changes in AuCl4-Functionalized CNTs

Type

Article

Authors

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

KAUST Department

Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division

Online Publication Date

2015-04-21

Print Publication Date

2015-04-30

Date

2015-04-21

Abstract

We employ ab initio self-interaction corrected density functional theory combined with the nonequilibrium Green's function method to study the electronic and quantum transport properties of carbon nanotubes (CNTs) functionalized with AuCl4 molecules. In particular, we investigate the electronic structure and characterize the conductance for different concentrations and configurations of randomly distributed AuCl4 molecules with and without the adsorption of H2O. We thus propose a mechanism that explains the origin of the recently observed resistivity changes of AuCl4-functionalized CNTs upon H2O adsorption. We find that water adsorption shifts the highest occupied Cl and Au states down in energy and thereby reduces the scattering of the electrons around the Fermi energy, hence enhancing the conductivity. Our results help in the development of highly sensitive nanoscale H2O vapor sensors based on AuCl4-functionalized CNTs. © 2015 American Chemical Society.

Citation

Murat, A., Rungger, I., Sanvito, S., & Schwingenschlögl, U. (2015). Mechanism of H2O-Induced Conductance Changes in AuCl4-Functionalized CNTs. The Journal of Physical Chemistry C, 119(17), 9568–9573. doi:10.1021/acs.jpcc.5b00022

Acknowledgements

Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST). Computational resources were provided by KAUST HPC and the Irish Centre for High-End Computing (ICHEC).