Adsorption of cyclic and non-cyclic thiol molecules on the pristine and Au-decorated MoTe2 nanosheets: a theoretical DFT study

The density functional theory calculations were conducted to explore the impacts of the incorporation of the Au metals on the adsorption capabilities of MoTe₂ toward thiol based S containing molecules. The most favorable positioning of Au atom is on the hollow site of MoTe₂ above three Te atoms, which gives rise to the coordination between Au and Se atoms. Most of the adsorption events focus on the substantial interaction between the S atom of considered organic molecules and the surface Au atom, which are fully described and interpreted based on the charge density and density of states plots. Thus, the favorite adsorption model for all the organic molecules is the adsorption based on strong Au-S mutual interactions. The primary aim in this work is to develop a theoretical basis to expose the potential talents of Au-MoTe₂ based nanosheets for use in smart sensors of thiol based organic molecules.