In this study, the integral expression of inelastic transport, which combined with nonequilibrium Green's function and density functional theory, is extended to investigate the inelastic electrical transport properties of single-molecule device. Results show that the height of the current plateau will increase along with the temperature. It is found that this increase in the height of the current plateau is caused by inelastic resonant tunneling rather than the decoherence mechanism of the quantum interference effect. And we find that some small steps and the tilt in the main current plateau are also responsible by the inelastic processes. These results help us to understand the electrical transport mechanisms in single-molecule devices.

在这项研究中，结合非平衡格林函数和密度泛函理论，对非弹性输运的积分表达式进行了研究，以研究单分子器件的非弹性电输运性质。结果表明，当前高原的高度将随着温度的升高而增加。发现电流平台高度的这种增加是由非弹性共振隧穿而不是量子干涉效应的退相​​干机制引起的。而且我们发现，一些小台阶和主电流平稳区的倾斜也是非弹性过程的原因。这些结果有助于我们了解单分子设备中的电传输机制。