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

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