Related papers: A theoretical view on unimolecular rectification
A minimal model for coherent transport through a donor/acceptor molecular junction is presented. The two donor and acceptor sites are described by single levels energetically separated by an intramolecular tunnel barrier. In the limit of…
The concept of utilizing a molecule bridged between two electrodes as a stable rectifying device with the possibility of commercialization is a "holy grail" of molecular electronics. Molecular rectifiers do not only exploit the electronic…
We investigated a mechanism of rectification in di-block oligomer diode molecules that have recently been synthesized and showed a pronounced asymmetry in the measured I-V spectrum. The observed rectification effect is due to the resonant…
We demonstrate large rectification ratios (> 100) in single-molecule junctions based on a metal-oxide cluster (polyoxometalate), using a scanning tunneling microscope (STM) both at ambient conditions and at low temperature. These…
Molecular rectifiers, as prototypical components of molecular electronics, present unique opportunities for pushing device miniaturization to its ultimate limits. Nevertheless, challenges including limited rectification ratios (RR),…
Molecular rectifiers are key functional components of molecular-scale integrated circuits, yet achieving high rectification ratios remains a longstanding challenge due to the intrinsic symmetry of resonant tunneling and the complexity of…
Based on the non-equilibrium Green's function (NEGF) technique and the Landauer-B\"{u}ttiker theory, the possibility of a molecular spin-electronic device, which consists of a single C$_{60}$ molecule attached to two ferromagnetic…
Electron transfer processes at molecule-semiconductor interfaces involve a complex mixture of thermionic, tunneling and hopping events. Traditionally these processes have been modeled in a piece-meal fashion, relying on phenomenological…
Using self-consistent calculations based on Non-Equilibrium Green's Function (NEGF) formalism, the origin of negative differential resistance (NDR) in molecular junctions and quantum wires is investigated. Coupling of the molecule to…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
The quantum transport via a donor (D)-bridge (B)-acceptor (A) single molecule is studied using density functional theory in conjunction with the Landauer-B\"{u}ttiker formalism. Asymmetric electrical response for opposite biases is observed…
Molecular electronics originally proposed that small molecules sandwiched between electrodes would accomplish electronic functions and enable to reach ultimate scaling. However, so far, functional molecular devices have been only…
We demonstrate that biological molecules such as Watson-Crick DNA base pairs can behave as biological Aviram-Ratner electrical rectifiers because of the spatial separation and weak hydrogen bonding between the nucleobases. We have performed…
Unimolecular current rectifiers are fundamental building blocks in organic electronics. Rectifying behavior has been identified in numerous organic systems due to electron-hole asymmetries of orbital levels interfaced by a metal electrode.…
Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
The transport properties of a octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density functional theory and non-equilibrium Green functions. It is shown that a symmetric molecule can turn into a diode under…
We have studied charge transport through individual Borromean Ring complexes, both with and without anchor groups, in gated double barrier tunneling junctions (DBTJs) formed using the electrical breakjunction technique on gold nanowires.…
Molecule inverse folding has been a long-standing challenge in chemistry and biology, with the potential to revolutionize drug discovery and material science. Despite specified models have been proposed for different small- or…
We calculate a current rectification by molecules containing a conjugated molecular group sandwiched between two saturated (insulating) molecular groups of different length (molecular quantum dot) using an ab-initio non-equilibrium Green's…
A new mechanism is proposed to explain the origin of negative differential resistance (NDR) in a strongly coupled single molecule-metal junction. A first-principles quantum transport calculation in a Fe-terpyridine linker molecule…