SF6 and SOF2 interaction studies on novel Tricycle Red Phosphorene sheets based on first-principles studies

Abstract

Nowadays, the two-dimensional semiconductor-based sensor has been widely used to sense different toxic gas and vapour molecules due to their high sensitivity, selectivity, and stability. In the present work, we explored the structural firmness including electronic properties and adsorption behaviour of insulating gas, sulfur hexafluoride (SF6), and its decomposed form thionyl fluoride (SOF2) on Tricycle Red Phosphorene (TRP) using density functional theory method. Noticeably, the TRP nanosheet shows semiconducting nature with an indirect band gap of 1.139 eV. Chiefly, three dissimilar prominent interaction sites comprising bridge, top, and valley-sites of SF6 and SOF2 gases on TRP nanosheet were explored. In addition, the computed adsorption energy of these interaction sites is observed between −0.089 eV to −0.407 eV supporting van der Waals's interaction with regard to insulating gas and TRP substrate. The overall outcomes support that the TRP nanosheet can be cogently used as a sensor to monitor the leakage of insulating gases present in gas-insulated switch gears.