Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study
摘要
In this study, the adsorption properties of MoSe2 nanosheets for sensing and trapping nitrogen containing nicotine (NT) and trimethylamine (TMA) molecules were examined through the periodic density functional theory (DFT) calculations. The interaction and sense effect of these molecules on the geometrical and electronic properties of the Ir cluster modified MoSe2 nanosheets are analyzed. The variations in the energy gap after the adsorption of molecules could excellently describe the electrical conductivity of the sensor. Our calculations revealed that Ir binding to the TMo site results in the most energetically stable structure, and also, NT/TMA adsorption on this site presents more stable adsorption complexes. The large concentration of electron density around the attached Ir atom and the newly formed Ir-Se bonds indicates the strong adsorption and connection between them. Based on the provided insights, we can suggest the novel Ir-modified MoSe2 nanosheets as potential sensors of nicotine and trimethylamine molecules.