THE HYDROGEN SULFIDE (H2S) SENSORS BASED ON TRANSITION METALS DOPED GRAPHENE NANOSHEET: A DFT STUDY

The interaction between hydrogen sulfite (H2S) and transition metals decorated graphene nanosheet was investigated by density functional theory (DFT) calculations. The structural and electronic properties of H2S–graphene systems were studied by tuning the geometries of H2S molecule toward 2D nanosheets of pristine and metals-doped graphene nanosheet. It was found that Ni, Cu and Zn doped graphene nanosheets show much higher affinities to H2S molecule in comparison to pristine graphene. The strong interactions between H2S and graphene nanosheets modified with transition metals can lead to dramatic changes to the electronic. The electronic transport behaviors of Ni, Cu and Zn-doped graphene nanosheets indicate that the chemical sensors constructed with the materials could exhibit much higher sensitivity for detecting H2S gas, in comparison with that of devices made with pristine graphene.