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

基于时间依赖密度泛函理论的第一性原理电子输运性质模拟器的开发，旨在演示电子在纳米结构中的动态行为，探索新型电子器件的合适材料。在本研究中，比较了传导通道中传输峰的响应时间。在有机分子链体系中，由于通道的响应时间足够长，对电子传递的贡献可以忽略不计。此外，分子构象的改变或分子与电极之间的界面条件也会影响响应时间。

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.