Tailoring the Adsorption and Sensing Properties of S Containing Molecules on the Novel Ag Cluster Decorated BSe Nanosheets: A Comparative DFT Study

Two-dimensional nanomaterials, thanks to their exclusive physical properties and enhanced surface area, play a critical role in the molecular sensing technology, principally in the area of monitoring the concentrations of atmospheric pollutants. In this study, we have broadly scrutinized the interaction and sensing capabilities of modified BSe monolayers via introducing clusters composed of Ag metals based on utilizing density functional theory. Upon the modification of BSe with Ag clusters, the adsorption capacity and energy of BSe monolayers for S containing SO₂F₂, SOF₄, SO₂, thiophene and thiopyrylium meaningfully increased, indicating an evidently increased affinity. To further clarify the sensing phenomenon, we conducted a detailed investigation on the charge exchange, charge density difference between organic molecules and modified BSe, and the projected density of states (DOS). Diverse configurations for S containing molecules oriented above the decorated BSe monolayers were modeled and optimized using DFT. The conductivity and recovery time were also inspected for sensing substrates. The outstanding performance of Ag₄ cluster modified BSe monolayer towards the regarded molecules demonstrates its noteworthy value in practical applications for designing intelligent sensors.