Theoretical investigation of the adsorption performance of Au-functionalized MoTe2 nanosheets for sensing S containing hydroxymethanesulfonate and thiophenol molecules

In the present paper, the density functional theory approach was exploited to investigate the significant interaction between S containing hydroxymethanesulfonate (HMS-CH3O4S) and thiophenol molecules and Au-decorated MoTe2 monolayers. The hollow site of the MoTe2 strongly seizes the adsorbed Au adatom with the considerable binding energy of - 1.46 eV. Atomically relaxed geometries and electronic characteristics of the pure and Au-decorated MoTe2 were explored. The calculated magnetic moment of 0.76 mu(B) for Au-MoTe2 monolayer manifests the magnetic state induced by Au binding in the MoTe2 structure. Besides, the electronic band gap of 0.98 eV after Au binding represents the improved conductivity for Au-MoTe2 monolayer. HMS-CH3O4S and thiophenol interaction above the Au-decorated MoTe2 were explored to develop insights of adsorption energies, distances, charge transfers and so on. MoTe2 monolayers decorated with Au atoms show stronger adsorption tendency towards HMS-CH3O4S and Thiophenol detection than the intrinsic monolayers. This work delivers theoretical basis of imminent utilization of a unique and highly effective sensors for detecting HMS-CH3O4S and Thiophenol molecules in the atmosphere.