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Updated: Jun 12, 2026

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
Published on: January 19, 2018
First-principles study of strong rectification and negative differential resistance induced by charge distribution in
1School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China. minshiyi@gmail.com
Abstract:
For molecule-scale transport systems, a mechanism that the charge distribution of molecule under the various bias voltages can induce strong effect of rectification and negative differential resistance is proposed. Based on nonequilibrium Green's function combined with density functional theory, the proposal is testified by performing the first-principles calculations of transport characteristics of 2-(4(')-thiolate-butyl)-6-thiol-anthrecene molecule sandwiched in two gold electrodes. The strong effect of rectification and negative differential resistance is obtained. The rectification effect is as large as 16.
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