LAUSR

ABSTRACT This article deals with the sensing properties of pristine phosphorene and those modified with boron, nitrogen, and arsenic toward sulfur trioxide (SO3) using density functional theory (DFT). The periodic calculations revealed a planar parallel configuration for the analyte. Among others, the arsenic-doped nanosensor showed the lowest adsorption energy (–3.04 kcal/mol) for the adsorbate at hand. The gas response correlated with the electrophilicity of the sensor at rest. Overall, the pristine phosphorene sensor provided the highest sensitivity (up to 64.9) and selectivity (16.9 with respect to nitrogen), followed by the arsenic-doped phosphorene layer, which was predicted to provide high sensitivity with respect to work function (13.4%) while exhibiting quick reusability (∼170 ns) at room temperature. The sensitivity to SO3 was dropped remarkably on a bilayer system in both cases, however. The results of this study would help design more efficient sensors of acidic gases. GRAPHICAL ABSTRACT