Abstract
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.
Highlights
Due to its unique surface morphology, exceptionally high surface-to-volume ratio, high conductivity and low thermal noise, graphene is known to be a promising material for gas sensing applications.[1,2,3] Graphene based sensors have advantages over the other solid-state gas sensors in terms of sensitivity, response and recovery time, low power consumption and low cost
Among the other transition metals,[12,13,14,15] Fe atoms are considered to be effective dopants to improve the catalytic and gas sensing properties of graphene.[16,17,18]. The choice of this non-noble metal as a dopant is mainly motivated by its low cost, Fe atoms can perform as good as noble metal atoms in terms of improving the sensitivity of graphene, as was revealed in recent first-principles calculations.[16,17]
Using density functional theory (DFT) calculations in combination with the nonequilibrium Green’s function formalism we study the electronic transport properties of Fe-doped graphene nanoribbon to explore its properties for CO2 detection
Summary
Due to its unique surface morphology, exceptionally high surface-to-volume ratio, high conductivity and low thermal noise, graphene is known to be a promising material for gas sensing applications.[1,2,3] Graphene based sensors have advantages over the other solid-state gas sensors in terms of sensitivity, response and recovery time, low power consumption and low cost (see, Refs. 4–7 for reviews). Metal nanoparticle decoration increases both sensitivity and selectivity of graphene based sensors for the detection of toxic metal ions.[11] Among the other transition metals,[12,13,14,15] Fe atoms are considered to be effective dopants to improve the catalytic and gas sensing properties of graphene.[16,17,18] the choice of this non-noble metal as a dopant is mainly motivated by its low cost, Fe atoms can perform as good as noble metal atoms (such as Pt-atoms) in terms of improving the sensitivity of graphene, as was revealed in recent first-principles calculations.[16,17] Since the changes in the resistivity after the gas molecule absorbtion is the main output of solid-state sensors, a fundamental understanding of the electronic transport properties of
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