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

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_ads), 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.