Mechanical Deformation Distinguishes Tunneling Pathways in Molecular Junctions

2018 ◽  
Vol 141 (1) ◽  
pp. 497-504 ◽  
Author(s):  
Zuoti Xie ◽  
Ioan Bâldea ◽  
Greg Haugstad ◽  
C. Daniel Frisbie
Nanoscale ◽  
2021 ◽  
Author(s):  
Louis Thomas ◽  
Imane Arbouch ◽  
David Guérin ◽  
Xavier Wallart ◽  
Colin van Dyck ◽  
...  

We report the formation of self-assembled monolayers of a molecular photoswitch (azobenzene-bithiophene derivative, AzBT) on cobalt via a thiol covalent bond. We study the electrical properties of the molecular junctions...


2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Yun Li ◽  
Xiaobo Li ◽  
Shidong Zhang ◽  
Liemao Cao ◽  
Fangping Ouyang ◽  
...  

AbstractStrain engineering has become one of the effective methods to tune the electronic structures of materials, which can be introduced into the molecular junction to induce some unique physical effects. The various γ-graphyne nanoribbons (γ-GYNRs) embedded between gold (Au) electrodes with strain controlling have been designed, involving the calculation of the spin-dependent transport properties by employing the density functional theory. Our calculated results exhibit that the presence of strain has a great effect on transport properties of molecular junctions, which can obviously enhance the coupling between the γ-GYNR and Au electrodes. We find that the current flowing through the strained nanojunction is larger than that of the unstrained one. What is more, the length and strained shape of the γ-GYNR serves as the important factors which affect the transport properties of molecular junctions. Simultaneously, the phenomenon of spin-splitting occurs after introducing strain into nanojunction, implying that strain engineering may be a new means to regulate the electron spin. Our work can provide theoretical basis for designing of high performance graphyne-based devices in the future.


Author(s):  
Lin Huang ◽  
Yu-Jia Zeng ◽  
Dan Wu ◽  
Nan-Nan Luo ◽  
Ye-Xin Feng ◽  
...  

Achieving high tunneling magnetoresistance (TMR) in molecular-scale junctions is attractive for their applications in spintronics. By using density-functional theory (DFT) in combination with the nonequilibrium Green's function (NEGF) method, we...


Polymers ◽  
2021 ◽  
Vol 13 (12) ◽  
pp. 1971
Author(s):  
Lihua Ye ◽  
Muhammad Muzamal Ashfaq ◽  
Aiping Shi ◽  
Syyed Adnan Raheel Shah ◽  
Yefan Shi

In this research, the aim relates to the material characterization of high-energy lithium-ion pouch cells. The development of appropriate model cell behavior is intended to simulate two scenarios: the first is mechanical deformation during a crash and the second is an internal short circuit in lithium-ion cells during the actual effect scenarios. The punch test has been used as a benchmark to analyze the effects of different state of charge conditions on high-energy lithium-ion battery cells. This article explores the impact of three separate factors on the outcomes of mechanical punch indentation experiments. The first parameter analyzed was the degree of prediction brought about by experiments on high-energy cells with two different states of charge (greater and lesser), with four different sizes of indentation punch, from the cell’s reaction during the indentation effects on electrolyte. Second, the results of the loading position, middle versus side, are measured at quasi-static speeds. The third parameter was the effect on an electrolyte with a different state of charge. The repeatability of the experiments on punch loading was the last test function analyzed. The test results of a greater than 10% state of charge and less than 10% state of charge were compared to further refine and validate this modeling method. The different loading scenarios analyzed in this study also showed great predictability in the load-displacement reaction and the onset short circuit. A theoretical model of the cell was modified for use in comprehensive mechanical deformation. The overall conclusion found that the loading initiating the cell’s electrical short circuit is not instantaneously instigated and it is subsequently used to process the development of a precise and practical computational model that will reduce the chances of the internal short course during the crash.


Author(s):  
Luke J. O’Driscoll ◽  
Sara Sangtarash ◽  
Wei Xu ◽  
Abdalghani Daaoub ◽  
Wenjing Hong ◽  
...  

Author(s):  
Zhiyi Zhao ◽  
Zijian Zhang ◽  
Samuel Lawman ◽  
Zhihao Yin ◽  
Yihua Hu ◽  
...  

2021 ◽  
Vol 12 (14) ◽  
pp. 5230-5235
Author(s):  
Xintai Wang ◽  
Ali Ismael ◽  
Ahmad Almutlg ◽  
Majed Alshammari ◽  
Alaa Al-Jobory ◽  
...  

A major potential advantage of creating thermoelectric devices using self-assembled molecular layers is their mechanical flexibility.


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