High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone.

Publication Type:
Journal Article
Citation:
Journal of chemical theory and computation, 2015, 11 (9), pp. 4154 - 4158
Issue Date:
2015-09
Full metadata record
Files in This Item:
Filename Description Size
curtis.pdfPublished Version1.21 MB
Adobe PDF
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.
Please use this identifier to cite or link to this item: