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Dynamical study on charge injection and transport in a metal/polythiophene/metal structure
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The dynamical process of charge injection from metal electrode to a nondegenerate polymer in a metal/polythiophene (PT)/metal structure has been investigated by using a nonadiabatic dynamic approach. It is found that the injected charges form wave packets due to the strong electron-lattice interaction in PT. We demonstrate that the dynamical formation of the wave packet sensitively depends on the strength of applied voltage, the electric field, and the contact between PT and electrode. At a strength of the electric field more than 3.0 × 10^4 V/cm, the carriers can be ejected from the PT into the right electrode. At an electric field more than 3.0 × 10^5 V/cm, the wave packet cannot form while it moves rapidly to the right PT/metal interface. It is shown that the ejected quantity of charge is noninteger. 相似文献
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Organic quantum well and superlattice characteristics in quasi-one-dimensional multiblock copolymers
A tight-binding calculation was presented to describe multiblock copolymers, such as [...-(PA)x-(PPP)y-...] composed of PA (polyacetylene) and PPP (poly(p-phenylene). It is found that a copolymer has a quantum well and superlattice characteristics, and evident is the effect of the composite lengths, the interfacial couplings and the electron-phonon interactions on the electronic properties of a copolymer. The quantum tunneling, the Franz-Keldysh effect and the quantum confinement can be generated under an applied electric field. These results were compared to those of traditional inorganic quantum well and superlattice systems. 相似文献
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结合MCDTDH方法和优化控制理论,以吡嗪分子为例,模拟了在给定不同的目标态下具有3个振动模两个电子态的分子系统的量子动力学过程. 以电子激发态作为目标态,优化激光场为一个楔形脉冲,它所激发的电子波函数在两个调制模空间中振荡最后达到平衡位置,并有较高的目标态产生率.发现目标态的选择强烈地影响波函数随时间的演变情况,若目标态在各个模的平衡位置,在优化激光场的作用下,电子波函数被直接激发到其平衡位置;若目标态不在振动模的平衡位形,其电子波函数经过强烈的振荡以达到平衡态.
关键词:
优化控制
MCTDH 方法
分子量子动力学 相似文献
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文中模拟了在基态非简并聚合物中的极化子和双极化子在弱电场中的运动,研究了在不同简并参数的系统中极化子和双极化子的动力学稳定性,发现在同一个系统中,双极化子比极化子的运动速度慢,晶格振荡小; 在简并参数大的系统中,极化子和双极化子的运动速度都变慢.极化子和双极化子在弱电场下都存在饱和速度,达到饱和速度后, 电场的能量发生了转换. 相似文献
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基于扩展的Su-Schrieffer-Heeger紧束缚模型和非绝热动力学方法, 研究了共轭聚合物材料中均匀无序效应对极化子输运动力学的影响. 研究发现: 极化子的动力学输运过程由外加电场和均匀无序效应共同决定; 在大部分电场范围下, 均匀无序效应对极化子输运的影响不太明显, 几乎可以忽略; 但在弱电场下, 均匀无序效应不利于极化子输运. 与高斯型无序效应下极化子的输运过程相比, 具有均匀无序的薄膜形貌更有利于极化子输运. 相似文献
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建立了紧束缚近似下的二嵌段共聚物-(A)x-(B)y-的物理模型,研究了组成共聚物的均聚物间界面相互作用-界面耦合的强弱对共聚体系的能带结构、键结构性质等的影响.共聚物的带隙也可通过改变均聚物之间的界面相互作用来加以调制,进一步发现可用界面势阱或能垒(energy barrier)来表征界面耦合的强弱. 相似文献
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