Non-trivial length dependence of the conductance and negative differential resistance in atomic molecular wires

Abstract

We study the electronic and transport properties of two novel molecular wires made of atomic chains of carbon atoms (polyynes) capped with either, benzene-thiols or pyridines. While both molecules are structurally similar, the electrical conductance of benzene-thiol-capped chains attached to gold electrodes is found to be much higher than that of pyridine-capped chains. We predict that the conductance is almost independent of molecular length, which suggests that these molecules could be ideal molecular wires for sub-10 nm circuitry. Both systems exhibit negative differential resistance (NDR) but its origin and characteristics depend on the type of molecule. We find a novel type of NDR mechanism produced by the movement of the LUMO resonance with bias. We also show that by gating the pyridine-capped molecules it is possible to make the NDR disappear and dramatically modify the $I$-$V$ characteristics and the length dependence.

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References in corpus (3)

• Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions
• Fermi level alignment in molecular nanojunctions and its relation to charge transfer
• Non-trivial length dependence of the conductance and negative differential resistance in atomic molecular wires

Cited by in corpus (5)

• Non-trivial length dependence of the conductance and negative differential resistance in atomic molecular wires
• Non-equilibrium transport response from equilibrium transport theory
• Impact of dimerization and stretching on the transport properties of molybdenum atomic wires
• Multipeak Negative Differential Resistance from Interplay between Nonlinear Stark Effect and Double-Branch Current Flow
• Electronic Properties of Nano and Molecular Quantum Devices