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This research proposes the use of NiO-doped Janus SnSSe (NiO-SnSSe) monolayers as potential sensing materials for detecting two common SF6 decomposition gases, specifically HF and SO2. The structural properties, differential charge density (DCD), density of state (DOS), and band structures of metal oxides-doped system (NiO-SnSSe) are explored and compared by the first-principle calculation. The shift in energy bands confirms the modified electronic behavior of the NiO-SnSSe monolayer upon gas adsorption, while the redistribution of density of states confirms the chemisorption of HF and SO2 on the NiO-SnSSe monolayer. Additionally, our results demonstrate that the NiO-SnSSe monolayer is a viable option for an SO2 resistive sensor operating at 458 K. The findings of this study reveal the remarkable gas sensitivity potential of the SnSSe-based system and the unique characteristics of the Janus structure.

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The Adsorption and Gas-Sensing Performances of NiO-Doped SnSSe Monolayer for SF6 Decompositions HF and SO2

  • 会议论文

  • 发表日期：

    2025年

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  • Liang Huang,
  • Zheng Cheng,
  • Yu Zhou,
  • Jinyi Hu,
  • Qu Zhou

摘要

This research proposes the use of NiO-doped Janus SnSSe (NiO-SnSSe) monolayers as potential sensing materials for detecting two common SF6 decomposition gases, specifically HF and SO2. The structural properties, differential charge density (DCD), density of state (DOS), and band structures of metal oxides-doped system (NiO-SnSSe) are explored and compared by the first-principle calculation. The shift in energy bands confirms the modified electronic behavior of the NiO-SnSSe monolayer upon gas adsorption, while the redistribution of density of states confirms the chemisorption of HF and SO2 on the NiO-SnSSe monolayer. Additionally, our results demonstrate that the NiO-SnSSe monolayer is a viable option for an SO2 resistive sensor operating at 458 K. The findings of this study reveal the remarkable gas sensitivity potential of the SnSSe-based system and the unique characteristics of the Janus structure.