Effect of Pd/Pt decoration on MoSSe monolayer for CH signature through surface adsorption mechanism.

Considering the current breakthrough in gas sensor technology, we have examined impact of CH in the vicinity of pristine MoSSe and Pd/Pt decorated MoSSe monolayers using first principles approach. The negative formation energies confirm structural stability of considered monolayers. The pristine MoSSe monolayer is semiconductor having 1.

Selective and sensitive toxic gas-sensing mechanism in a 2D Janus MoSSe monolayer.

With an inspiration of sensing toxic gases, this study is aimed at exploring the potential of a Janus MoSSe monolayer as a gas sensor. Here, we focused on the adsorption mechanism after the exposure to NH, NO, NO, HCN, CO, CO, H, HS and SO on both the S and Se sites of MoSSe. We investigated the structural geometries and electronic, sensing and electron-transport properties before and after adsorption of the aforementioned gases by applying DFT calculations.