scholarly journals Revealing the Role of Anchoring Groups in the Electrical Conduction Through Single-Molecule Junctions

Small ◽  
2010 ◽  
Vol 6 (14) ◽  
pp. 1529-1535 ◽  
Author(s):  
Linda A. Zotti ◽  
Thomas Kirchner ◽  
Juan-Carlos Cuevas ◽  
Fabian Pauly ◽  
Thomas Huhn ◽  
...  
Keyword(s):  
Single Molecule ◽  
Electrical Conduction ◽  
Single Molecule Junctions ◽  
Anchoring Groups

scholarly journals Modeling transport through single-molecule junctions

Open Physics ◽  
2005 ◽  
Vol 3 (4) ◽  
Author(s):  
Kamil Walczak ◽  
Sergey Edward Lyshevski
Keyword(s):  
Single Molecule ◽  
Electrical Conduction ◽  
Molecular Complex ◽  
Model Parameters ◽  
Second Derivative ◽  
Rectification Effect ◽  
Extended Hückel ◽  
Single Molecule Junctions ◽  
Modeling Transport ◽  
Charging Effect

AbstractNon-equilibrium Green's functions (NEGF) formalism combined with extended Hückel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. The analyzed molecular complex is composed of the asymmetric 1,4-Bis((2′-para-mercaptophenyl)-ethinyl)-2-acetyl-amino-5-nitrobenzene molecule symmetrically coupled to two gold electrodes. Owing to this model, the accurate values of the current flowing through such junctions can be obtained by utilizing basic fundamentals and coherently deriving model parameters. Furthermore, the influence of the charging effect on the transport characteristics is emphasized. In particular, charging-induced reduction of conductance gap, charging-induced rectification effect and charging-generated negative value of the second derivative of the current with respect to voltage are observed and examined for the molecular complex.

Theory of the Rectifying Performance in Molecular Device: The Role of Anchoring Groups

2011 ◽  
Vol 181-182 ◽  
pp. 344-347 ◽  
Author(s):  
Cai Juan Xia ◽  
Han Chen Liu ◽  
Ying Tang Zhang
Keyword(s):  
Single Molecule ◽  
Electronic Transport ◽  
Density Functional ◽  
Electrical Response ◽  
Molecular Device ◽  
Functional Theory ◽  
Transmission Coefficients ◽  
External Bias ◽  
Anchoring Groups

The electronic transport of the single molecule via different anchoring groups is studied using density functional theory in conjunction with the nonequilibrium Green’s function. The results show that the electronic transport properties are strongly dependent on the anchoring groups. Asymmetric electrical response for opposite biases is observed resulting in significant rectification in current. The transmission coefficients and spatial distributions of molecular orbitals under various external biases voltage are analyzed, and it suggests that the asymmetry of the coupling between the molecule and the electrodes with external bias leads to rectifying performance.

Electronic transport in biphenyl single-molecule junctions with carbon nanotubes electrodes: The role of molecular conformation and chirality

2010 ◽  
Vol 82 (8) ◽  
Author(s):  
C. A. Brito Silva ◽  
S. J. S. da Silva ◽  
E. R. Granhen ◽  
J. F. P. Leal ◽  
J. Del Nero ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Single Molecule ◽  
Electronic Transport ◽  
Molecular Conformation ◽  
Single Molecule Junctions

scholarly journals Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Saeideh Ramezani Akbarabadi ◽  
Hamid Rahimpour Soleimani ◽  
Maysam Bagheri Tagani
Keyword(s):  
Thermoelectric Properties ◽  
Single Molecule ◽  
Figure Of Merit ◽  
Density Functional ◽  
Side Group ◽  
Thermoelectric Efficiency ◽  
Group Position ◽  
Single Molecule Junctions ◽  
Molecule Junction ◽  
Anchoring Groups

AbstractCharge transfer characteristics of single-molecule junctions at the nanoscale, and consequently, their thermoelectric properties can be dramatically tuned by chemical or conformational modification of side groups or anchoring groups. In this study, we used density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) formalism in the linear response regime to examine the thermoelectric properties of a side-group-mediated anthracene molecule coupled to gold (Au) electrodes via anchoring groups. In order to provide a comparative inspection three different side groups, i.e. amine, nitro and methyl, in two different positions were considered for the functionalization of the molecule terminated with thiol or isocyanide anchoring groups. We showed that when the anchored molecule is perturbed with side group, the peaks of the transmission spectrum were shifted relative to the Fermi energy in comparison to the unperturbed molecule (i.e. without side group) leading to modified thermoelectric properties of the system. Particularly, in the thiol-terminated molecule the amine side group showed the greatest figure of merit in both positions which was suppressed by the change of side group position. However, in the isocyanide-terminated molecule the methyl side group attained the greatest thermoelectric efficiency where its magnitude was relatively robust to the change of side group position. In this way, different combinations of side groups and anchoring groups can improve or suppress thermopower and the figure of merit of the molecular junction depending on the interplay between charge donating/accepting nature of the functionals or their position.

The Role of Symmetry in Single-Molecule Junctions

ChemPhysChem ◽  
2011 ◽  
Vol 12 (16) ◽  
pp. 2887-2889 ◽  
Author(s):  
Emanuel Lörtscher
Keyword(s):  
Single Molecule ◽  
Single Molecule Junctions

scholarly journals Role of solvents in the electronic transport properties of single-molecule junctions

2016 ◽  
Vol 7 ◽  
pp. 1055-1067 ◽  
Author(s):  
Katharina Luka-Guth ◽  
Sebastian Hambsch ◽  
Andreas Bloch ◽  
Philipp Ehrenreich ◽  
Bernd Michael Briechle ◽  
...  
Keyword(s):  
Molecular Electronics ◽  
Single Molecule ◽  
Current Voltage ◽  
Tunnel Barriers ◽  
Single Molecule Junctions ◽  
Level Model ◽  
Current Voltage Characteristics ◽  
Solvent Molecules ◽  
Narrow Gaps

We report on an experimental study of the charge transport through tunnel gaps formed by adjustable gold electrodes immersed into different solvents that are commonly used in the field of molecular electronics (ethanol, toluene, mesitylene, 1,2,4-trichlorobenzene, isopropanol, toluene/tetrahydrofuran mixtures) for the study of single-molecule contacts of functional molecules. We present measurements of the conductance as a function of gap width, conductance histograms as well as current–voltage characteristics of narrow gaps and discuss them in terms of the Simmons model, which is the standard model for describing transport via tunnel barriers, and the resonant single-level model, often applied to single-molecule junctions. One of our conclusions is that stable junctions may form from solvents as well and that both conductance–distance traces and current–voltage characteristics have to be studied to distinguish between contacts of solvent molecules and of molecules under study.

scholarly journals Effect of Asymmetric Anchoring Groups on Electronic Transport in Hybrid Metal/Molecule/Graphene Single Molecule Junctions

ChemPhysChem ◽  
2019 ◽  
Vol 20 (14) ◽  
pp. 1830-1836 ◽  
Author(s):  
Chunhui He ◽  
Qian Zhang ◽  
Yinqi Fan ◽  
Cezhou Zhao ◽  
Chun Zhao ◽  
...  
Keyword(s):  
Single Molecule ◽  
Electronic Transport ◽  
Single Molecule Junctions ◽  
Anchoring Groups

scholarly journals The Role of Oligomeric Gold–Thiolate Units in Single-Molecule Junctions of Thiol-Anchored Molecules

2018 ◽  
Vol 122 (6) ◽  
pp. 3211-3218 ◽  
Author(s):  
Edmund Leary ◽  
Linda A. Zotti ◽  
Delia Miguel ◽  
Irene R. Márquez ◽  
Lucía Palomino-Ruiz ◽  
...  
Keyword(s):  
Single Molecule ◽  
Single Molecule Junctions ◽  
Gold Thiolate

scholarly journals Optical Gating Electron Transport through Nonphotoresponisive Molecular Junctions

2020 ◽  
Author(s):  
Zhikai Zhao ◽  
Chengyang Guo ◽  
Feng Sun ◽  
Tingyin Ning ◽  
Zongliang Li ◽  
...  
Keyword(s):  
Electron Transport ◽  
Single Molecule ◽  
Molecular Design ◽  
Hot Electrons ◽  
Light Illumination ◽  
Optical Gating ◽  
The Family ◽  
Single Molecule Junctions ◽  
Anchoring Groups ◽  
Hybrid Devices

Abstract The manipulation of electron transport through single-molecule junctions via light illumination is a critical step towards molecular hybrid devices. However, most kinds of molecules are nonphotoresponsive without photo absorption upon a specific light illumination. Here, a strategy for high efficiently gating electron transport through a nonphotoresponsive molecular junction with a general light source is provided by introducing nanogap plasmons and molecular design. It is found the conductance of the triphenylamine-based molecules, a nonphotoresponsive molecule with buried anchoring groups, can be enhanced by two orders of magnitude under a general light illumination, which should be the greatest enhancement in the family of nonphotoresponsive molecules. It is further revealed that the giant conductance modulation originates from the coupling of the buried anchoring groups and plasmon-excited hot electrons. This work would contribute to the understanding of the interaction mechanisms between light and bridged molecules, assisting the development of the molecule-based hybrid optoelectronic devices.

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