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:
2015-09-08
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© 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).
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