NDLI: Electrode materials for biphenyl-based rectification devices

Content Provider	Springer Nature Link
Author	Parashar, Sweta Srivastava, Pankaj Pattanaik, Manisha
Copyright Year	2013
Abstract	An ab initio approach was utilized to explore the electronic transport properties of 4′-thiolate-biphenyl-4-dithiocarboxylate (TBDT) sandwiched between two electrodes made of various materials X (X = Cu, Ag, and Au). Analysis of current–voltage (I–V) characteristics, rectification performance, transmission functions, and the projected density of states (PDOS) under various external voltage biases showed that the transport properties of these constructed systems are markedly impacted by the choice of electrode materials. Further, Cu electrodes yield the best rectifying behavior, followed by Ag and then Au electrodes. Interestingly, the rectification effects can be tuned by changing the torsion angle between the two phenyl rings, as well as by stretching the contact distances between the end group and the electrodes. For Cu, the maximum rectifying ratio increases by 37 % as the contact distance changes from 1.7 Å to 1.9 Å. This is due to an increase in coupling strength asymmetry between the molecule and the electrodes. Our findings are compared with the results reported for other systems. The present calculations are helpful not only for predicting the optimal electrode material for practical applications but also for achieving better control over rectifying performance in molecular devices.
Starting Page	4467
Ending Page	4475
Page Count	9
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	19
Issue Number	10
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2013-08-09
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Electrode materials Rectification effects Torsion angles Stretching distances First-principles calculations Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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