A New Approach to the Realization and Control of Negative Differential Resistance in Single-Molecule Nanoelectronic Devices:  Designer Transition Metal−Thiol Interface States

Abstract

On the basis of ab initio and semiempirical calculations, we predict single alkane dithiolate molecules bridging transition metal nanoelectrodes (including Pd/Rh, Pt/Rh, and Pt/Pt) to exhibit negative differential resistance (NDR). The mechanism is resonant conduction via interface states arising from hybridization between molecular thiol groups and transition metal d orbitals. We show how the NDR realized in this new way can be controlled by tailoring interface state properties through appropriate choice of nanoelectrode transition metals and surface structures.

Negative differential resistance from a van Hove singularity in tunnel diodes

“…A promising place to realize the effects described in this work is in devices fabricated from semiconducting carbon nanotubes. 12 We stress, however, that this mechanism of NDR does not rely on the electrodes being one dimensional; it is not due to band-edge physics as in conventional tunnel diodes. Rather, it is driven by the van Hove singularity in the DOS; it could be realized in any system having a van Hove singularity, e.g., in electrodes which are transition metals.…”

Robustness of logic gates and reconfigurability of neuromorphic switching networks

“…The search for strong non-linear effects in molecules (rectification, hysteresis, bistability, NDR) is evident in current literature (see e.g. [9], [10], [11], [12], [13], [14], [15], [16]). Recent experimental [12] and theoretical [13], [17] work have drawn attention to bistability and NDR in phorphyrine-based two-terminal devices.…”

Inelastic tunneling spectroscopy of gold-thiol and gold-thiolate interfaces in molecular junctions: The role of hydrogen

“…v j and v i are the corresponding electron velocities. The coupling of the extended molecule to the electron reservoirs was treated as in previous work [75,78,[85][86][87][88][89][90][91][92][93][94] by attaching a large number of semi-infinite quasi-one-dimensional ideal leads to the valence orbitals of the outer gold atoms of the extended molecule.…”