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

•A single-molecule spin-filter can be stably tuned.•The hydrogen tautomerization has different effects on the spin-filtering effect.•The hydrogen tautomerization can play an important role in tuning the spin-filtering effects.

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.

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