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采用紧束缚的Su-Schrieffer-Heeger模型,利用非绝热动力学方法研究了载流子在金属/聚对苯乙炔(poly(p-phenylene vinylene,简记为PPV))/金属三明治结构中注入与输运的动力学过程.发现由于强的电子-晶格相互作用,注入的电荷在PPV链中形成波包,波包的形成与施加在金属电极上的偏压、PPV链上的电场强度及金属电极与PPV之间的界面耦合强度密切相关.在无外电场的情况下,当偏压达到临界值时电荷能够从金属电极注入到PPV链中并形成波包.随着电场强度的增大,波包能够从PPV链中喷出进入右金属电极.在强场下,注入的电荷快速运动到PPV的右端,并从界面喷出到右金属电极,从而在PPV中不能形成稳定的波包,而且喷出的电荷也是非整数的.
Using a tight-binding Su-Schrieffer-Heeger model, the effect of carrier injection on metal / poly (p-phenylene vinylene, PPV) / metal sandwich structure Transport dynamics.It is found that due to the strong electron-lattice interaction, the injected charges form wave packets in the PPV chain, the formation of wave packets and the bias voltage applied to the metal electrodes, the electric field strength on the PPV chain and In the absence of an external electric field, charge can be injected into the PPV chain from the metal electrode and form a wave packet when the bias voltage reaches a critical value. As the electric field strength increases , The wave packet can be ejected from the PPV chain into the right metal electrode.In the strong field, the injected charge moves rapidly to the right end of the PPV and exits from the interface to the right metal electrode, so that a stable wave packet can not be formed in the PPV , And the ejected charge is also non-integer.