A Comparative DFT Study of the Adsorption of SF6 Decomposition Gas Species (SO2, SO2F2, and SOF4) on Si- and Al-Modified MoSTe Nanosheets: Application to Gas Sensors

This study used density functional theory to investigate the impacts of surface modification of MoSTe monolayers by Si and Al atoms. Subsequently, the monolayers were applied for the adsorption of SF 6 decomposition gas species (SO 2 , SO 2 F 2 , and SOF 4 ) due to the good structural stability of Al- and Si-modified MoSTe substrates. Noticeable interaction between the Al and Si atoms and the MoSTe nanosheet was also revealed using the electron density accumulations along the newly formed bonds. These findings reveal that SO 2 , SO 2 F 2 , and SOF 4 gases undergo chemical adsorption on the Si-modified MoSTe substrates. The significant accumulation of charge density near the adsorbed SO 2 , SO 2 F 2 , and SOF 4 molecules highlights the good interaction of gas over the Si-modified MoSTe substrate. This work outlines a promising gas-sensing technique based on Si-modified MoSTe monolayers when exposed to SF 6 decomposition product molecules, highlighting its potential for detection applications.