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Schematic diagram of a two-probe junction, where L, R, and C correspond to the left electrode, right electrode, and center scattering region which contains a portion of electrodes to screen the perturbation from the central molecule. The x and y are two different doped sites on the pyrene molecule. The numerical values beside the atoms are net charges of undoped pyrene molecule.
(a) The I-V curves of the five models and (b)–(f) the transmission spectra of the models M1–M5 at zero bias. The triangle symbols in (c) and (d) denote the new transmission peak on the intersection of the tails of HOMO and LUMO transmission spectra.
Spatial distributions of the HOMO (A) and LUMO (B) states for three devices at zero bias.
(a) and (b) The transmission coefficients of M4 and M5 as a function of the bias in the range [0.0 V, 3.0 V]. The black dashed lines indicate the bias window.
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