Molecular adsorption studies of diethyl sulfide and ethyl methyl sulfide vapors on ζ-phosphorene nanoribbon – A first-principles insight

Abstract

In the current inspection, the density functional theory method is adopted to scrutinize the sensing ability of the ζ-form of phosphorene nanoribbon (zeta-PNR) with respect to the chief vapors – diethyl sulfide (DES) and ethyl methyl sulfide (EMS), which are emitted from the sewage waste. First, the cohesive conformation energy of the zeta-PNR is determined to be −5.852 eV per atom, the negative measure ensures the stable nature of the configuration. Next, the electronic properties for the pristine zeta-PNR and the chief vapors adsorbed zeta-PNR namely, the electron difference density, Band structure, and Projected Density of States spectrum are explored. Moreover, the surface assimilation properties for DES and EMS interacted zeta-PNR (valley, top, and hollow-positions) like the surface adsorption energy, average band gap modulation, and Bader charge transfer are evaluated. The findings recommend the feasible employment of ζ-form of phosphorene nanoribbon as a potent sensor to detect DES and EMS from the environment.