Stability and Electronic Properties of Hydrogenated MoS2 Mono layer: A First-Principles Study

Abstract

First-principles total energy studies are used to investigate the stability of hydrogenated MoS2 monolayer (MoS2-H-x) (x = 1-8), which is a compound with different numbers of H atoms adsorbed on the MoS2 surface. Energetically, the S-top side of the MoS2 is found to be the most favorable for H-adsorption. H2S and graphene are well-known to be stable, and MoS2-H-x is predicted to be even more stable because its binding energy is lower than that of H2S and its formation energy and adsorption energy are lower than those of graphene. The analysis of the electronic density distribution and the orbital hybrid also shows that MoS2-H-x forms stable structures. In addition, the influence of the number of the adsorbed H-atoms in the MoS2-H-x on the electronic structure of the compound is also investigated. The MoS2-H-x band structure exhibits a dispersion and the MoS2-H-x band gap gradually decreases from 1.72 eV to 0 eV as the number of adsorbed H atoms increases. The corresponding work function increases as a result of the strengthening of the dipole moment formed between the H atoms that are adsorbed and the hydrogenated MoS2.