Prior to this work, the effects of the electrode orientation and the bias voltage on the pyridine-terminated dithienylethene molecules have not been investigated, although the switching effect of the molecules have been reported experimentally. Using the first-principles density-functional theory and nonequilibrium green CloseCurlyQuote;s function formalism, the present study examined the switching behaviors of open-ring and closed-ring forms of pyridine-terminated dithienylethene molecules between different crystallographic orientations of electrodes and under different bias voltages. The characteristics of I-V curves are investigated, and the negative differential resistance behavior is observed for the open-ring forms with different electrodes. © 2012 Elsevier Ltd.
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