First-principles study of (Ni, Pd, Au)-embedded VS2 monolayers for adsorption of CO, H2S, NO, NO2 and SO2

In this paper, the sensing properties of (Ni, Pd, Au)-embedded VS2 for CO, H2S, NO, NO2 and SO2 gas molecules are investigated using first-principles. The adsorption energies, charge transfer, density of states, band structures, and work functions of five inorganic molecules on Ni-VS2 are estimated. It is clearly pointed out that these five gases are chemically adsorbed on Ni-VS2-ML. The decrease in work function indicates that Ni-VS2-ML is a candidate field effect transistor for (CO, H2S, NO, NO2 and SO2) detection. The properties of the (CO, H2S, NO, NO2 and SO2)/Ni-VS2-ML systems are also investigated under biaxial strain. The results show that applying biaxial strain is an effective strategy to tune the sensing performance of (CO, H2S, NO, NO2 and SO2)/Ni-VS2-ML.