The electronic properties of hydrogenated Janus MoSSe monolayer: a first principles investigation

The geometry, stability and electronic properties of hydrogenated Janus MoSSe monolayer (MoSSe-Hx) (x=0-16) were investigated by first-principles calculations. Energetically, Sets is the most favorable and stable site for H adsorption. Janus MoSSe-Hx is predicted to be stable because its formation energy is lower than graphane and H2S, and the adsorption energy is lower than H atoms adsorbed on graphene and MoS2. The analysis of the electronic...