Novel ε-arsenene nanosheets for sensing toxic malathion and parathion – A first-principles approach

Abstract

The detection of organophosphate pesticides namely, malathion and ethyl parathion by ε-Arsenene nanosheet (ε-AsNS) are examined by applying the density functional theory method. The robust demeanor of ε-AsNS is verified first and then the target molecules are made to adsorb on the top- and valley-site of ε-AsNS. Besides, the projected density of states spectrum, energy band gap, and electron density are the electronic features, which are evaluated for the isolated and target molecule interacted ε-AsNS to perform atom-level calculations. In addition, to have an insight on the surface-level modifications of ε-AsNS, the adsorption features like average energy gap alteration, Bader charge transfer, and adsorption energy are figured out for the target molecule adsorbed ε-AsNS. The exploration of these properties concludes the employment of ε-Arsenene nanosheet as a chemi-resistive based sensor to sense the target molecules, malathion, and ethyl parathion.