Pyridine “alligator-clip” as molecular negative differential resistor predicted by first-principles study

[Display omitted] •Pyridine “alligator-clip” is constructed to negative differential resistor (NDR).•NDR effect is present under very low bias.•The peak-to-valley ratio is very large. Based on non-equilibrium Green's function and density functional theory, a first-principles study of the transp...

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Bibliographic Details
Published in:Chemical physics letters 2017-11, Vol.688, p.89-91
Main Authors: Zhang, J., Qin, Z., Yao, K.L.
Format: Article
Language:English
Subjects:
Density functional theory
First-principles
Molecular electronics
Negative differential resistance
Non-equilibrium Green's function
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Summary:[Display omitted] •Pyridine “alligator-clip” is constructed to negative differential resistor (NDR).•NDR effect is present under very low bias.•The peak-to-valley ratio is very large. Based on non-equilibrium Green's function and density functional theory, a first-principles study of the transport properties of two benzene-pyridines sandwiching the σ barrier of ethyl is performed. Using symmetric leads, strong negative differential resistance (NDR) effects with high peak-to-valley ratios (PVRs) are present under low bias. When using asymmetric leads, the PVR can be modulated to higher value with the unchanging of voltage (Vpeak) corresponding current peak (Ipeak). Our investigations indicate that pyridine “alligator-clip” can be used as very good low bias molecular NDR devices.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2017.09.047