LAUSR

Abstract By using first principles calculations, we studied the electronic, and structural properties of MoS2 monolayers adsorbed with Ag noble metals. In this regard, we have estimated the adsorption energies to further elaborate the stability of the obtained structures, and the electronic properties such as charge density differences and density of states. The results suggest that the adsorption of Ag atoms on MoS2 monolayers gives rise to the stable configurations with relaxed structure. We have evaluated the interaction of diverse gas molecules with intrinsic and Ag-adsorbed MoS2 systems. Our calculated results suggested that the interaction of gas molecules with Ag-adsorbed MoS2 nanosheets is more favorable than that with non-adsorbed nanosheets. Thus, the Ag-adsorbed MoS2 nanosheets showed great capability as chemical sensors. By analyzing the projected density of states of the Ag-MoS2 system and gas molecules, we found that a chemisorption phenomenon occurs at the interface area.