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

Highlights: • Kagome phosphorene nanosheet (KAPNS) possesses semiconductor nature. • We designed two-probe KAPNS molecular device to adsorb toxic chloropicrin and phosgene molecules. • The outcome suggests that KAPNS molecular device can be used to detect chloropicrin and phosgene. 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.