Journal
APPLIED SURFACE SCIENCE
Volume 534, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2020.147597
Keywords
Phosphorene; Nanoribbon; Diethyl sulfide; Ethyl methyl sulfide; Physisorption; Charge transfer
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Funding
- Nano Mission Council Department of Science & Technology, India [SR/NM/NS-1011/2017(G)]
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In the current inspection, the density functional theory method is adopted to scrutinize the sensing ability of the zeta-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 zeta-form of phosphorene nanoribbon as a potent sensor to detect DES and EMS from the environment.
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