CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations
Decoration of graphene with metals and metal-oxides is known to be one of the effective methods to enhance gas sensing and catalytic properties of graphene. We use density functional theory in combination with the nonequilibrium Green’s function formalism to study the conductance response of Fe-doped graphene nanoribbons to CO2 gas adsorption. A single Fe atom is either adsorbed on graphene’s surface (aFe-graphene) or it substitutes the carbon atom (sFe-graphene). Metal atom doping reduces the electronic transmission of pristine graphene due to the localization of electronic states near the impurities. The reduction in the transmission is more pronounced in the case of aFe-graphene. In addition, the aFe-graphene is found to be less sensitive to the CO2 molecule attachment as compared to the sFe-graphene system. Pristine graphene is also found to be less sensitive to the molecular adsorption. Since the change in the conductivity is one of the main outputs of sensors, our findings will be useful in developing graphene-based solid-state gas sensors.
Other Information
Published in: AIP Advances
License: https://creativecommons.org/licenses/by/4.0/
See article on publisher's website: https://dx.doi.org/10.1063/1.4971372
Funding
Open Access funding provided by the Qatar National Library.
History
Language
- English
Publisher
AIP PublishingPublication Year
- 2016
License statement
This Item is licensed under the Creative Commons Attribution 4.0 International License.Institution affiliated with
- Hamad Bin Khalifa University
- Qatar Environment and Energy Research Institute - HBKU