First-Principles Study on BiTeS Monolayer for Adsorption Performance and Sensing Capability.

In this study, a comprehensive investigation into the gas sensing capabilities of the two-dimensional (2D) BiTeS was conducted using first-principles calculations based on density functional theory. A wide array of gas molecules, including CH, Cl, CO, CO, H, HO, HS, N, NH, NO, NO, O, and SO, was encompassed in this work. Through the strategic placement of these gas molecules at different locations on the BiTeS monolayer and taking into account a range of configurations, the adsorption process was thoroughly investigated, with a particular emphasis on the structures that are most thermodynamically stable. It was revealed that Cl, O, NO, and NO molecules exhibit a pronounced affinity for the BiTeS monolayer. Notably, it was found that the Cl@BiTeS, O@BiTeS, and NO@BiTeS systems' gas adsorption capabilities are greatly enhanced by the introduction of an external electric field. Moreover, the addition of horizontal biaxial strain significantly impacts the gas adsorption properties of the O@BiTeS system, underscoring the tunability of the BiTeS monolayer's sensing capabilities. In light of these theoretical results, the BiTeS monolayer is proposed to have great potential as an extremely sensitive and selective gas sensing material, especially for identifying Cl, O, NO, and NO. This study clarifies the intrinsic gas sensing capabilities of the BiTeS monolayer, while highlighting how its performance can be tailored in response to external stimuli, setting the stage for the advancement of more sophisticated gas sensing devices.