Development and application of a time-dependent electron-transport simulator

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First-principles electron-transport property simulator based on the time-dependent density functional theory has been developed to demonstrate the dynamic behavior of flowing electrons through nanostructures and explore the suitable materials for novel electronic devices. In this study, the response times of transmission peaks in the conduction channels were compared. It has been found that the contribution to electron transporting can be ignore since the response time of the channel is enough long in the organic molecular chain systems. Moreover, the response time can be affected by change in the conformation of molecule or the condition of interface between the molecule and electrodes.