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.
|Original language||English (US)|
|Number of pages||6|
|Journal||The Journal of Physical Chemistry C|
|State||Published - Apr 21 2015|
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
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).
ASJC Scopus subject areas
- Surfaces, Coatings and Films
- Physical and Theoretical Chemistry
- Electronic, Optical and Magnetic Materials