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<p>Identifying materials that have naturally selectivity for specific gas molecules can greatly simplify designing of selective and sensitive gas sensors. Recently, researchers have recognized monolayers composed of group III–IV elements as a highly promising category of materials for gas sensing applications. This article focuses on the examination of gas adsorption characteristics of a monolayer of silicon carbide (SiC) using DFT-based first-principles computations. To assess the strength and nature of adsorption, we analyze charge transfer (CT), adsorption energy (E<sub>ads</sub>), and adsorption distance. We assess potential of material for work function and electronic-based gas sensor applications by computing variations in its work function and conductivity. In present research, we focused on adsorption of decomposed gases from SF<sub>6</sub>. Specifically, we examined the chemisorption of SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub> on the SiC monolayer, which resulted in a notable alteration of the work function by over 20%. Furthermore, these gases exhibited a substantial impact on SiC monolayer conductivity. Furthermore, we observed that recovery time for SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub> at room temperature is within the millisecond range, particularly at 600&#xa0;K. This indicates a highly selective and sensitive response of the SiC monolayer to SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>.</p>

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Silicon Carbide Monolayer as a Promising Material for the Adsorption of SF6 Decomposed Gases

  • 期刊论文

  • 发表日期：

    2025年2月4日

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  • Maher Ali Rusho,
  • Pawan Sharma,
  • Soud Khalil Ibrahim,
  • Hayder Hamid Abbas Al-Anbari,
  • Aseel Salah Mansoor,
  • Usama Kadem Radi,
  • Ameer Hassan Idan,
  • Hala Bahair,
  • Masoud Alajmi

摘要

Identifying materials that have naturally selectivity for specific gas molecules can greatly simplify designing of selective and sensitive gas sensors. Recently, researchers have recognized monolayers composed of group III–IV elements as a highly promising category of materials for gas sensing applications. This article focuses on the examination of gas adsorption characteristics of a monolayer of silicon carbide (SiC) using DFT-based first-principles computations. To assess the strength and nature of adsorption, we analyze charge transfer (CT), adsorption energy (Eads), and adsorption distance. We assess potential of material for work function and electronic-based gas sensor applications by computing variations in its work function and conductivity. In present research, we focused on adsorption of decomposed gases from SF6. Specifically, we examined the chemisorption of SOF2 and SO2F2 on the SiC monolayer, which resulted in a notable alteration of the work function by over 20%. Furthermore, these gases exhibited a substantial impact on SiC monolayer conductivity. Furthermore, we observed that recovery time for SOF2 and SO2F2 at room temperature is within the millisecond range, particularly at 600 K. This indicates a highly selective and sensitive response of the SiC monolayer to SOF2 and SO2F2.