First-principles study of electron transport in azulene molecular junction: effect of electrode material on electrical rectification behavior

Kala, C. Preferencial; Thiruvadigal, D. John

doi:10.1007/s10825-018-1130-z

Cited by 7 publications

(1 citation statement)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Few alkene and alkyne-based systems show electron transport through their acyclic chains. [9][10][11][12][13] Among the cyclic systems, some of the aromatic molecules, such as benzene, [14] naphthalene, [15] azulene, [16] etc., and a few nonaromatic systems like isoxasole [17] and B 2 C 2 N 2 H 6 [18] have been reported for electron transport through the molecular backbone. It has been observed that positioning electrodes at different contact sites of a molecule imparts distinct electronic responses, because of electronic phases [19] in respective molecular orbitals (MOs) and their interferences.…”

Section: Introductionmentioning

confidence: 99%

Asymmetric Electronic Transport in Porphine: Role of Atomically Precise Tip Electrode

Das,

Dutta

2024

Physica Rapid Research Ltrs

View full text Add to dashboard Cite

Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by quantum confinement effects. Here, we vary the contact geometry of the porphine molecule by attaching two Au tip electrodes that resemble the mechanical break junction, via thiol anchoring groups. We investigate the current‐voltage characteristics of all the contact geometries using non‐equilibrium Green’s function formalism along with density functional theory and tight‐binding framework. We observe varying current responses with changing contact sites, originating from varied wave‐function delocalization and quantum interference effect. Our calculations show asymmetric current‐voltage characteristics under forward and reverse biases due to structural asymmetry of the tip electrodes in either sides of the molecule. We establish this phenomenon as a universal feature for any molecular electronic device, irrespective of the inherent structural symmetry of a molecule. This will provide fundamental insights of electronic transport through single molecule in real experimental setup. Furthermore, our observations of varying current response can further motivate the fabrication of sensor devices with porphine based biomolecules that control important physiological activities, in view of their applications in advanced diagnostics.This article is protected by copyright. All rights reserved.

show abstract