Photon-induced charge separation in nanowires or molecular wires had been studied in previous experiments and simulations. Most researches deal with the carrier diffusions with the classical phenomenological models, or the static energy level calculations by quantum mechanics. Here we give a dynamic quantum investigation on the charge separation and dissipation in molecule wires. The method is based on the time-dependent non-equilibrium Green's function theory. Polyacetylene chain and poly-phenylene are used as model systems under a light pulse with the energy larger than the band gap. The dynamic transition and the dissipation processes of the non-equilibrium carriers are studied in these open nano systems. With the bias potentials or impurity atoms, the complicated charge separation process is also observed and discussed. Our calculations show that the separation speed of the electron/hole-type wave packets ranges from about 0.2 × 10⁶ m/s to 0.6 × 10⁶ m/s, and it may be reduced by the Coulomb interaction and an intensive radiation; and the asymmetric carrier separations are found due to the different effective masses of electron/hole of the molecular wire.

在先前的实验和模拟中已经研究了纳米线或分子线中光子诱导的电荷分离。多数研究使用经典的现象学模型或通过量子力学计算静态能级来处理载流子扩散。在这里，我们对分子导线中的电荷分离和耗散进行了动态量子研究。该方法基于时间相关的非平衡格林函数理论。在能量大于带隙的光脉冲下，将聚乙炔链和聚苯撑用作模型系统。在这些开放纳米系统中研究了非平衡载流子的动态跃迁和耗散过程。利用偏置电势或杂质原子，还可以观察和讨论复杂的电荷分离过程。⁶  m / s至0.6×10 ⁶  m / s，可通过库仑相互作用和强辐射将其降低；由于分子线的电子/空穴的有效质量不同，因此发现了不对称的载流子分离。