Effects of graphene doping and gas adsorption on the peak positions of graphene plasmon resonance and adsorbate infrared absorption

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The peak positions of graphene plasmon resonance can be controlled to overlap with those of the infrared absorption spectra of gas molecules, allowing highly sensitive detection and identification by graphene nanoribbons. In this study, we investigate the adsorption of gas molecules, including SO2, SO3, H2S, and NH3, on graphene and characterize its effects on the relative positions of the two peaks using density functional theory and the finite difference time domain method. It is demonstrated that the binding energies are stronger, and the amounts of charge transfer are greater in the case of SO2 and SO3 adsorbed on n-doped graphene than in other cases. Electron acceptance by SO2 and SO3 adsorbates on n-doped graphene redshifts the graphene plasmon resonance peaks and their stretching and wagging infrared absorption peaks. However, the former is significantly further redshifted, leading to narrower peak-position-matching ribbon widths in n-doped graphene than in p-doped graphene. The amounts of charge transfer are relatively small regardless of the doping type in the case of NH3 and H2S, mitigating the doping-type dependence compared to SO2 and SO3. The wagging peaks of NH3 on n-doped graphene are shown to be further blueshifted than on p-doped graphene, rendering their peak-position-matching ribbon widths further closer to each other. These results suggest that the effects of doping and adsorption on the two types of peaks should be considered to optimize the performance of graphene plasmon-based gas sensing and identification.