First-principles investigations of the stability and electronic properties of fluorinated Janus MoSSe monolayer

The stability and electronic structures of fluorinated Janus MoSSe (MoSSe-F x , x = 0–16) were investigated by the first-principles method. Energetically, the Se top site of Janus MoSSe is the most favorable site for F-adsorption. Based on the adsorption, binding and formation energy analysis, it seems the fluorinated Janus MoSSe is stable. The analysis of the electronic density distribution and orbital hybrid shows that the fluorinated Janus...