“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 11797 |
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Using density functional theory in conjunction with the nonequilibrium Green's function technique, the electron transport through the substituted benzenedithiol molecules inserted between two gold electrodes was investigated. We calculated the currentâvoltage characteristics for positive and negative bias voltages. It was found that due to interaction with the applied electric field, the currentâvoltage curve of amino substituted benzene molecule is asymmetric and exhibited switching behavior. Despite the asymmetric structure of benzene molecule substituted with hydroxyl group, there was no obvious rectification behavior in its currentâvoltage curve, but a peak and a valley were observed in its currentâvoltage characteristics. Furthermore, we calculated the currentâvoltage curve for benzenediselenol and found that the best anchoring atom depends on bias voltage.
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