Hydrogen tautomerization: A simple approach to tune spin-filtering effects in a quinone-based spintronic device

Hydrogen tautomerization: A simple approach to tune spin-filtering effects in a quinone-based... Hydrogen tautomerization, a kind of intramolecular hydrogen-transfer reaction without changing the shape or position of single-molecules, has been successfully implemented in the experiment [Nature chem. 6 (2014) 41]. In this work, we find that the hydrogen tautomerization can play an important role in tuning the spin-filtering effects of a quinone-based spintronic device. Calculations using the first-principles method reveal that when the magnetic configuration of the spintronic device is set as parallel, the hydrogen tautomerization significantly enhances the spin-filtering effect. Namely, the spin-filtering ratio of the device can be increased from about 27% to about 94%. However, when the antiparallel magnetic configuration is applied in the device, the hydrogen tautomerization weakens the spin-filtering effect. Calculation results show that the corresponding spin-filtering ratio can be decreased from about 100% to about 10%. Our results might imply that a single-molecule spin-filter can be stably tuned and does not radically change its outer shape when assembled into nanoelectrical circuits. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Organic Electronics Elsevier

Hydrogen tautomerization: A simple approach to tune spin-filtering effects in a quinone-based spintronic device

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Publisher
Elsevier
Copyright
Copyright © 2016 Elsevier B.V.
ISSN
1566-1199
D.O.I.
10.1016/j.orgel.2016.04.043
Publisher site
See Article on Publisher Site

Abstract

Hydrogen tautomerization, a kind of intramolecular hydrogen-transfer reaction without changing the shape or position of single-molecules, has been successfully implemented in the experiment [Nature chem. 6 (2014) 41]. In this work, we find that the hydrogen tautomerization can play an important role in tuning the spin-filtering effects of a quinone-based spintronic device. Calculations using the first-principles method reveal that when the magnetic configuration of the spintronic device is set as parallel, the hydrogen tautomerization significantly enhances the spin-filtering effect. Namely, the spin-filtering ratio of the device can be increased from about 27% to about 94%. However, when the antiparallel magnetic configuration is applied in the device, the hydrogen tautomerization weakens the spin-filtering effect. Calculation results show that the corresponding spin-filtering ratio can be decreased from about 100% to about 10%. Our results might imply that a single-molecule spin-filter can be stably tuned and does not radically change its outer shape when assembled into nanoelectrical circuits.

Journal

Organic ElectronicsElsevier

Published: Aug 1, 2016

References

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