First-principles perspectives on detection properties of sulphur mustard gas using novel electroresistive ϵ-Arsenene nanosheet device

The feasibility of using ϵ-Arsenene (ϵ-As) nanosheet device to detect the target vapour, 2-chloroethyl chloromethyl sulphide (one of sulphur mustard gas molecule) is investigated in the research by applying density functional theory method. The firm nature of ϵ-As nanosheet is verified using formation energy, and the electronic features are estimated for the pristine and target vapour adsorbed ϵ-As sheets. In addition, the adsorption attributes are computed to resolve the most preferred site of target vapour adsorption. Moreover, the transmission and current–voltage characteristics are explored to validate the modification in the resistivity and conductivity of ϵ-As device upon adsorption of the target vapour. Furthermore, the selectivity of ϵ-As sheets towards humidity, CO and CO2 are also studied and ϵ-As sheets are highly selective to sulphur mustard gas molecules. The properties examined emphasise the employment of ϵ-As nanosheet molecular device to act as a chemo-sensor towards the target vapour, 2-chloroethyl chloromethyl sulphide.