Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study

@article{Darugar2021VoltagecurrentBO,
  title={Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study},
  author={Vahidreza Darugar and Mohammad Vakili and Sayyed Faramarz Tayyari},
  journal={Molecular Simulation},
  year={2021},
  volume={47},
  pages={730 - 737}
}
ABSTRACT By non-equilibrium Green's function joined with first-principles density functional theory, the transport behaviour of 4-phenylamino-3-penten-2-one, APO-NPh molecular wire in terms of its enol and keto tautomers were studied. The switching results have been compared to the reported 4-aminopent-3-en-2-one, APO. The voltage–current diagrams, ON to OFF ratios, transmission spectra, HOMO–LUMO band gaps, and the role of electrode type, (Au, Ag and Pt) on the electronic transport behaviour… Expand
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TLDR
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