Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

Abstract

This paper has addressed the monitoring of phosgene (COCl₂) via pristine (BP) and defective (DP) phosphorene monolayer nanosensors at the HSE06/TZVP level of theory. The most stable structures of phosgene preferred planar configurations, which were parallel to the surface. Overall, the defect-engineered nanosensor was highly sensitive (726% gas sensitivity) and reusable (0.31 ns recovery time at room temperature) for phosgene detection. DP was a better work-function sensor of COCl₂ compared to BP. The gas response was enhanced by a factor of 54 with vacancy doping. Furthermore, the selectivity of the defect-engineered phosphorene was predicted to be extremely high in both dry and humid air. Such improvements open new opportunities for the rational design of novel and reusable 2D sensors for the detection of toxic COCl₂ molecules.