Kagome phosphorene molecular device for sensing chloropicrin and phosgene ? A first-principles study

Phosphorene received considerable attention as gas/vapor sensors owing to its gas/vapor interaction and its chemi-resistive properties. In this report, we investigated the adsorption properties of chloropicrin and phosgene (both choking agents) on kagome phosphorene. The structural stableness of the designed kagome phosphorene nanosheet is ensured by the formation energy, which is discerned to be -3.594 eV/atom. The V-I characteristics show that the adsorption of chloropicrin and phosgene molecules leads to variation in current on the kagome phosphorene molecular device. The present report lays in-roads to deploy kagome phosphorene sheets to sense trace level of choking agents in ambient air.

Automated summary

Phosphorene has attracted considerable attention as gas/vapor sensors due to its gas/vapor interaction and chemi-resistive properties. The study investigated the adsorption properties of chloropicrin and phosgene on kagome phosphorene, demonstrating that adsorption leads to current variations in the molecular device. This research paves the way for deploying kagome phosphorene sheets to detect trace levels of choking agents in ambient air.