长程电子关联对有限长聚乙炔链中极化子态的影响

本文采用扩展Hubbard模型,加上长程关联哈密顿量,在自然边界条件下用自洽场方法研究了有限长反式聚乙炔链中极化子的问题.计算了长程电子关联对极化子的影响并计算了极化子的长程关联能.计算发现长程电子关联使极化子的位形变宽变浅(局域性减弱),在极化子区域,长程电子关联能比平均长程电子关联能要大.当链长增加到100格点以上时,电子极化子和空穴极化子的平均关联能趋于-0.1663eV,而在极化子区域,电子极化子和空穴极化子的平均关联能趋于-0.1868 eV.     

基态非简并聚合物中的极化子和双极化子动力学

研究了极化子和双极化子在基态非简并聚合物中的动力学.弱电场下，发现载流子为带电极 化子或双极化子，它们的晶格态与电荷态始终耦合在一起同步运动.极化子比双极化子的运 动速度快，存在饱和速度，且它们的饱和速度随聚合物非简并度的增加而降低；强电场下， 元激发的电荷态将脱离晶格态的束缚而快速运动，参与导电的不再是极化子或双极化子，而 是电子直接导电. 关键词： 极化子 双极化子 动力学模拟     

长程电子关联对有限长聚乙炔链中极化子态的影响

本文采用扩展Hubbard模型, 加上长程关联哈密顿量,在自然边界条件下用自洽场方法研究了有限长反式聚乙炔链中极化子的问题。计算了长程电子关联对极化子的影响并计算了极化子的长程关联能。计算发现长程电子关联使极化子的位形变宽变浅(局域性减弱),在极化子区域,长程电子关联能比平均长程电子关联能要大。当链长增加到100格点以上时,电子极化子和空穴极化子的平均关联能趋于-0.1663eV,而在极化子区域,电子极化子和空穴极化子的平均关联能趋于-0.1868eV。     

高压诱致的苯胺绿聚合物极化子猝灭

利用改进的Ginder-Epstein模型,研究了高压下苯胺绿聚合物的空穴极化子态。发现高压下极化子晶格畸变被削弱直至消失,而格点电子密度由局域分布趋于整链均摊。极化子激发能随体系受压而降低,最终导致载流子的相对浓度上升了12个数量级,聚合物由半导体转变成为金属型导体,理论临界压强为13.76GPa。达到此压强后,体系只存在价带顶到导带底的电子跃迁,其光吸收峰为0.5eV,可以作为压强达到饱和值的光谱学证据。     

一维铁磁/有机系统的基态与自旋分布研究

文中用一维紧束缚模型描述铁磁金属,用一维非简并的Su-Schrieffer -Heeger (SSH)模型描述共轭聚合物,研究了在一维铁磁/共轭聚合物系统和一维CMR材料/ 聚合物系统中的电子转移和自旋转移.发现在聚合物部分没有自旋的双极化子比有自旋的极化子具有较低的能量而容易产生.然而在铁磁CMR材料/聚合物系统中极化子的产生能低于聚合物中极化子的产生能,增加了有机物中自旋极化输运的可能性.     

二维链间扩展的极化子动力学研究

基于扩展的SSH模型,研究了有序耦合聚合物链系统中的极化子动力学,包括极化子的形成过程及其在外场下的输运.发现,当聚合物链间的耦合较强时,注入到系统中的电子会诱发二维链间扩展的极化子态,分布在多条聚合物链上.另外,动力学模拟表明,与一维链内定域极化子相比,在相同的电场强度下二维极化子具有更大的运动速度,这与实验结果一致. 关键词： 链间扩展极化子 链间耦合     

共轭聚合物中链内无序效应对极化子输运的影响

基于扩展的Su-Schrieffer-Heeger紧束缚模型, 利用非绝热动力学方法研究了链内无序效应对共轭聚合物中极化子输运机制的影响. 研究发现, 极化子的输运由外加电场和链内无序效应共同作用的结果所决定. 在一般情况下, 链内无序效应不利于极化子的输运, 但随着电场强度的增大, 无序对极化子输运的影响减小. 关键词： 共轭聚合物 极化子输运 链内无序     

基态非简并聚合物中的极化子和双极化子的动力学(Ⅰ)--弱电场下研究

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.     

碱式聚苯胺的高激发态极化子

在改进的Ginder-Epstein模型下,得到了碱式聚苯胺的高激发态极化子。同普通极化子对比,它的晶格畸变更宽、更深,带隙中的两个缺陷能级更接近,其理论吸收谱只有一个低能峰（~1.2eV）并且强度提高~60％。取中等强度的电子—芳环扭角耦合,则高激发态极化子的激发能为17.75eV,较普通极化子的激发能提高1.22eV。这些差异为区分两类极化子提供了判据。     

基态简并聚合物中极化子对的碰撞研究

基于紧束缚的Su-Schrieffer-Heeger(SSH)模型,利用非绝热的动力学方法,研究了基态简并聚合物中空穴极化子和电子极化子的碰撞过程.研究发现,弱电场下两个极化子碰撞分开再相遇形成孤子对,中等强度电场下它们碰撞分开后成为两个准粒子,强电场下空穴极化子和电子极化子碰撞后直接解离.     

Combined polarons in a pernigraniline-base polymer

We found a ring-torsin polaron which is associated with a bond-order polaron in a pernigraniline-base polymer on the basis of the extended Ginder-Epstein model. The calculated electronic structure for a n-type polaron has shown that the transition from the lower gap level to the higher one matched the 1.5 eV peak of photoinduced absorption in the polymer. The origin of the large defect mass is suggested.     

过苯胺黑聚合物的双极化子态

利用改进的Ginder-Epstein模型研究聚苯胺黑的双极化子态, 给出其键序波幅、芳环扭角、电子能级、理论吸收谱和电荷分布,并与极化子进行对比。结果发现双极化子激发能为3.08eV, 晶格驰豫宽度涉及12格点与极化子相当;键交错驰豫深度大约为极化子的2倍,畸变中心芳环扭角高达68.35°大于极化子中心扭角的2倍。两个能隙态几乎简并,吸收谱低能峰为1.6eV。     

翠绿亚胺聚合物高压下芳环扭角和能隙的缩减

利用改进的Ginder-Epstein模型计算了翠绿亚胺聚合物在参数V4,0取值于1.8～35.8 eV的自洽变分基态,并通过芳环扭角的变化来估算聚合物压强,给出了V4,0,芳环扭角及能隙与理论压强之间的最小二乘拟合.结果表明随此参数的增大,芳环扭角和能隙都缩减而理论压强升高.当理论压强由零压增至3.0 GPa左右时,能隙先快后慢从2.0 eV减小至最小值0.87 eV.这理论与该聚合物的高压电导测试结果一致.     

翠绿亚胺聚合物高压下芳环扭角和能隙的缩减

利用改进的Ginder-Epstein模型计算了翠绿亚胺聚合物在参数V4,0取值于1.8—35.8 eV的自洽变分基态，并通过芳环扭角的变化来估算聚合物压强，给出了V4,0，芳环扭角及能隙与理论压强之间的最小二乘拟合。结果表明随此参数的增大，芳环扭角和能隙都缩减而理论压强升高。当理论压强由零压增至3.0 GPa左右时，能隙先快后慢从2.0eV减小至最小值0.87eV。这理论与该聚合物的高压电导测试结果一致。     

Dynamics of polaron in a polymer chain with impurities

In a polymer chain, an extra electron or hole distorts the chain to form a charged polaron, which is the charge carrier being responsible for conductivity. When an intermediate-strength electric field is applied, the polaron will be accelerated for a short time and then move at a constant velocity. The dynamical process of polaron in a polymer chain with impurities is simulated within a non-adiabatic evolution method, in which the electron wave function is described by the time-dependent Schrödinger equation while the polymer lattice is treated classically by a Newtonian equation of motion. We have considered two kinds of dynamical processes, one is the field-induced depinning of a charged polaron, which is initially bound by an attractive impurity; and the other is the scattering of a polaron from an impurity. In the former process, the charged polaron will depart from the attractive impurity only for the applied field with strength over a threshold, otherwise, the polaron will oscillate around the impurity. In the latter process, the charged polaron moves through the impurity in the presence of an electric field while it will be bounced back for a repulsive impurity or trapped to oscillate around an attractive impurity in the case that the applied electric field is weak and just be present for the polaron acceleration.Received: 4 June 2004, Published online: 14 December 2004PACS: 71.38.-k Polarons and electron-phonon interactions - 72.80.Le Polymers; organic compounds (including organic semiconductors)     

Polaron Energy and Effective Mass in Parabolic Quantum Wells

The energy and effective mass of a polaron in a parabolic quantum well are studied theoretically by using LLP-like transformations and a variational approach. Numerical results are presented for the polaron energy and effective mass in the GaAs/Al0.3Ga0.7As parabolic quantum well. The results show that the energy and the effective mass of the polaron both have their maxima in the finite parabolic quantum well but decrease monotonously in the infinite parabolic quantum well with the increasing well width. It is verified that the bulk longitudinal optical phonon mode approximation is an adequate formulation for the electron-phonon coupling in parabolic quantum well structures.     

磁场和耦合强度对极化子有效质量和平均声子数的影响

应用线性组合算符和幺正变换方法,研究磁场和耦合强度对极化子有效质量和平均声子数的影响.数值计算表明:极化子的有效质量随耦合强度的增加而增加,这是由于耦合强度增加时,电子与晶格振动之间的相互作用增加所致;而磁场强度增加时,有效质量是先增加,达到一个极大值后,再逐渐减少,出现共振现象.平均声子数随耦合强度的增加而增加,当磁场强度大于共振时的磁场强度时,随磁场强度的增加而减少,反之,结论相反.     

Electron self-energy and effective mass in a single heterostructure

In this paper, we investigate the electron self-energy and effective mass in a single heterostructure using Greenfunction method. Numerical calculations of the electron self-energy and effective mass for GaAs/A1As heterostructure are performed. The results show that the self-energy (effective mass) of electrons, which incorporate the energy of electron coupling to interface-optical phonons and half of the three-dimensional longitudinal optical phonons, increase (decrease) monotonically from that of interface polaron to that of the 3D bulk polaron with increasing the distance between the positions of the electron and interface.     

Crossover of large to small radius polaron in ionic crystals

The crossover of large to small radius polaron is studied in terms of the inverse-relaxation time and temperature.It is found that the small radius polaron exists at higher temperature than the large radius polaron.A formula which relates the inverse-relaxation time to the ratio of arbitrary temperature and Debye temperature of the crystal is derived.The polaron crossover temperatures in NaCl and KBr are found from plotted graphs.The straight line emerging at the Debye temperature T_d of a graph reflects the increase of the inverse relaxation time for increasing temperature up to the collapse of the small radius polaron.The relationship between the small and large radius polarons is found and known ratios of the effective and the bare masses of the electrons for the two substances are used to validate our results.The small radius polaron's mass is later compared with the mass obtained from the hopping formula and is found to be approximately equal.Finally,we point out that the crossover temperature is material-specific since it depends on the Debye and the effective dielectric function.     

Dynamics of Polaron at Polymer/Polymer Interface

The migration of a polaron at polymer/polymer interface is believed to be of fundamental importance for the transport and light-emitting properties of conjugated polymer-based light emitting diodes. Based on the one- dimensional tight-binding Su-Schrieffer-Heeger （SSH） model, we have investigated polaron dynamics in a one- dimensional polymer/polymer system by using a nonadiabatic evolution method. In particular, we focus on how a polaron migrates through the conjugated polymer/polymer interface in the presence of external electric field. The results show that the migration of polaron at the interface depends sensitively on the hopping integrals, the potential barrier induced by the energy mismatch, and the strength of applied electric field which increases the polaron kinetic energy.