Enhanced performance of a promising Au/TMDC heterostructure composed of MoTe2 nanosheets decorated with Au5 clusters: A DFT study

This research uses density functional theory approach combined with the spin–orbit coupling to study how the SO_x molecules stick to Au₅ cluster functionalized MoTe₂ nanosheets. In fact, the promising Au/MoTe₂ heterostructure system is constructed to model the attachment of gases on its surface. The high efficiency of adsorption process is evident from the strong sticking of the SO_x to the Au atoms. Both Au₁ and Au₅ cluster modified MoTe₂ nanosheets revealed semiconducting feature, and in Au₅ cluster modified system, the band gap narrowed, while the conductivity is enhanced. Thus, results showed that adding Au cluster to the MoTe₂ made it best for adsorbing gases, while MoTe₂ without any additives absorbed the gases weakly. The conductivity and recovery time are also analyzed to further describe the results. Based on our theoretical consequences, the Au₅ cluster functionalized MoTe₂ (Au_/MoTe₂ heterostructure system) seem good for constructing innovative sensors to detect SO_x molecules.