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 μ_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.