High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone
- Publication Type:
- Journal Article
- Journal of Chemical Theory and Computation, 2015, 11 (9), pp. 4154 - 4158
- Issue Date:
Copyright Clearance Process
- Recently Added
- In Progress
- Closed Access
This item is closed access and not available.
© 2015 American Chemical Society. Through first-principles electron transport simulations using the nonequilibrium Green's function formalism together with density functional theory, we show that, upon H-tautomerization, a simple derivative of quinone can act as a molecular switch with high ON/OFF ratio, up to 70 at low bias voltage. This switching behavior is explained by the quantum interference effect, where the positional change of hydrogen atoms causes the energies of the transmission channels to overlap. Our results suggest that this molecule could have potential applications as an effective switching device. (Graph Presented).
Please use this identifier to cite or link to this item: