Quantum conductance of 4,4-bipyridine molecular junctions: Role of electrode work function and localdband

Impact of Electrode Density of States on Transport through Pyridine-Linked Single Molecule Junctions

“…We note here that past DFT calculations that have compared the transmission of junctions formed with 2 using Pt and Au electrodes have found a similar increase in coupling with Pt when compared with Au, which was also attributed to an enhanced density of d-states at the Fermi level. 6 We cannot extend our theoretical analysis to compare the level alignment across these molecules because these are inaccurate due to approximations inherent in the exchange− correlation functionals. Specifically, DFT based HOMO and LUMO are artificially close to the Fermi level due to selfinteraction and polarization errors.…”

“…Understanding the interplay between different phenomena that govern charge transport at metal–molecule interfaces is fundamentally important for creating functional organic electronic devices. − The charge transport properties of metal point contacts and metal–molecule interfaces are dictated by the band structure of the metal − and the electronic structure of the molecule, − along with many local effects arising from their interaction such as hybridization, dynamic and static charge screening, and surface dipole formation. − Here, we study charge transport through pyridine-terminated systems with conjugated and saturated backbones. Specifically, we compare the experimental and theoretical charge transport properties of 4,4′-vinylenedipyridine ( 1 ), 4,4′-bipyridine ( 2 ), and 4,4′-ethylenedipyridine ( 3 ) with Au and Ag electrodes to investigate how the band structure of the metal mediates charge transport in single-molecule junctions.…”

Distinctive electronic transport in pyridine-based devices with narrow graphene nanoribbon electrodes

“…24 Rauba et al presented DFT calculations for the geometry and quantum conductance of 4,4 0 -bipyridine junctions with Au and Pt electrodes, concentrating on the work function of the electrodes and local d orbital. 25 However, these valuable studies on the transport properties of pyridine-terminated molecules mainly focus on the conductance characteristics together with equilibrium transport properties, and the adopted electrodes are mostly metal (primarily Au). There is hardly any research on the I-V characteristics, especially the NDR and rectication effects.…”

Effect of edge modification on transport properties of finite-sized, graphene nanoribbon-based molecular devices

“…[1][2][3][4][5][6] Graphene has been a hot topic and an important candidate in the area of electronic applications because of its unique electronic transport properties. [7][8][9][10] Numerous research works on two-dimensional graphene, quasione dimensional graphene nanoribbons (GNR) and zerodimensional GNR slices have been reported. [11][12][13][14][15][16][17] With the development of experimental methods, graphene can be cut to different congurations to achieve different functional requirements.…”