Electronic Structure and Transport Properties of Single-Molecule Junctions with Different Sizes of π-Conjugated System

2021 ◽  
Vol 125 (6) ◽  
pp. 3472-3479
Author(s):  
Yuji Isshiki ◽  
Tomoaki Nishino ◽  
Shintaro Fujii
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Single Molecule ◽  
Single Molecule Junctions

scholarly journals Exploring the thermoelectric properties of oligo(phenylene-ethynylene) derivatives

Nanoscale ◽  
2020 ◽  
Vol 12 (28) ◽  
pp. 15150-15156
Author(s):  
Hang Chen ◽  
Sara Sangtarash ◽  
Guopeng Li ◽  
Markus Gantenbein ◽  
Wenqiang Cao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Single Molecule ◽  
Phenylene Ethynylene ◽  
Single Molecule Junctions

Seebeck coefficient measurements provide unique insights into the electronic structure of single-molecule junctions.

Protonation control of spin transport properties in magnetic single-molecule junctions

2020 ◽  
Vol 55 (34) ◽  
pp. 16311-16322
Author(s):  
Shuai Qiu ◽  
Yuan-Yuan Miao ◽  
Guang-Ping Zhang ◽  
Jun-Feng Ren ◽  
Chuan-Kui Wang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Single Molecule ◽  
Spin Transport ◽  
Single Molecule Junctions

scholarly journals When “small” terms matter: Coupled interference features in the transport properties of cross-conjugated molecules

2011 ◽  
Vol 2 ◽  
pp. 862-871 ◽  
Author(s):  
Gemma C Solomon ◽  
Justin P Bergfield ◽  
Charles A Stafford ◽  
Mark A Ratner
Keyword(s):  
Transport Properties ◽  
Single Molecule ◽  
Quantum Interference ◽  
Many Body ◽  
Conjugated Molecules ◽  
Many Body Theory ◽  
Hamiltonian Models ◽  
Single Molecule Junctions ◽  
Body Theory ◽  
Multiple Interference

Quantum interference effects offer opportunities to tune the electronic and thermoelectric response of a quantum-scale device over orders of magnitude. Here we focus on single-molecule devices, in which interference features may be strongly affected by both chemical and electronic modifications to the system. Although not always desirable, such a susceptibility offers insight into the importance of “small” terms, such as through-space coupling and many-body charge–charge correlations. Here we investigate the effect of these small terms using different Hamiltonian models with Hückel, gDFTB and many-body theory to calculate the transport through several single-molecule junctions, finding that terms that are generally thought to only slightly perturb the transport instead produce significant qualitative changes in the transport properties. In particular, we show that coupling of multiple interference features in cross-conjugated molecules by through-space coupling will lead to splitting of the features, as can correlation effects. The degeneracy of multiple interference features in cross-conjugated molecules appears to be significantly more sensitive to perturbations than those observed in equivalent cyclic systems and this needs to be considered if such supernodes are required for molecular thermoelectric devices.

scholarly journals Computational design of donor-bridge-acceptor systems exhibiting pronounced quantum interference effects

2016 ◽  
Vol 18 (9) ◽  
pp. 6773-6779 ◽  
Author(s):  
Natalie Gorczak ◽  
Nicolas Renaud ◽  
Elena Galan ◽  
Rienk Eelkema ◽  
Laurens D. A. Siebbeles ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Single Molecule ◽  
Quantum Interference ◽  
Computational Design ◽  
Interference Effects ◽  
Single Molecule Junctions

Quantum interference is a well-known phenomenon that dictates charge transport properties of single molecule junctions.

Enhanced charge transport via d(δ)–p(π) conjugation in Mo2-integrated single-molecule junctions

Nanoscale ◽  
2020 ◽  
Vol 12 (18) ◽  
pp. 10320-10327
Author(s):  
Miao Meng ◽  
Zheng Tang ◽  
Suman Mallick ◽  
Ming Hui Luo ◽  
Zhibing Tan ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Charge Transport ◽  
Transport Properties ◽  
Single Molecule ◽  
Molecular Wires ◽  
Single Molecule Junctions

We reported the charge transport properties of Mo2-integrated, rod-like molecules in single-molecule junctions. This study opens a door to the development of d(δ)–p(π) conjugated molecular wires with enhanced electrical conductivity.

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