Arsenic pentafluoride surface adsorption studies on Kagome-phosphorene – a DFT outlook

Arsenic pentafluoride (AsF₅) is a highly toxic gas molecule that finds its application in the manufacturing of electro-conductive polymers. Besides, exposure to AsF₅ molecule may invite several health issues, for instance, central-nervous-system disorders. Thus, the detection of AsF₅ gas is a significant and important concern for public health. For the very first time, we built a novel Kagome phosphorene nanosheet (Kagome-PNS) to study the adsorption behavior of AsF₅ molecule on the Kagome-PNS surface using density-functional theory method. The Kagome-PNS owns semiconductor property with an energy gap value of 1.22 eV. Initially, the geometrical stability of Kagome-PNS was verified with the negative value of cohesive formation energy. The transport properties of Kagome-PNS have also been carried out using current-voltage characteristics. Moreover, AsF₅ gas molecules are physisorbed on Kagome-PNS, the adsorption energy of the preferential complex structures is found to be −0.099 to −0.377 eV. An innovative finding of the present study acclaims that Kagome-PNS can be proficiently used as a chemical sensor to detect AsF₅ gas molecules.