We present first-principles studies of CO2 and NH3 adsorbed on graphene nanoribbons (GNRs). The electronic and transport properties are calculated based on density functional theory combined with non-equilibrium Green's function method. Absorption energy, density of states, electron density deformation, charge transfer, current-voltage characteristics, and transmission spectra were analyzed. It is found that CO2 and NH3 adsorbed on GNRs exhibit acceptor-like and donor-like behaviors, respectively. Both CO2 and NH3 molecules show physissorption on GNRs with low adsorption energies and small charge transfers. In other words, the interactions between CO2 and NH3 molecules and GRNs are very weak. The results suggest that the sensitivity and selectivity of GRN-based gas sensors could be improved by introducing the dopant, defect, or modification of electronic structures of graphene.
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We present first-principles studies of CO2 and NH3 adsorbed on graphene nanoribbons (GNRs). The electronic and transport properties are calculated based on density functional theory combined with non-equilibrium Green's function method. Absorption energy, density of states, electron density deformation, charge transfer, current-voltage characteristics, and transmission spectra were analyzed. It is found that CO2 and NH3 adsorbed on GNRs exhibit acceptor-like and donor-like behaviors, respectively. Both CO2 and NH3 molecules show physissorption on GNRs with low adsorption energies and small charge transfers. In other words, the interactions between CO2 and NH3 molecules and GRNs are very weak. The results suggest that the sensitivity and selectivity of GRN-based gas sensors could be improved by introducing the dopant, defect, or modification of electronic structures of graphene.
