Inelastic scattering of oppositely charged polarons in conjugated polymers

Within an one-dimensional tight-binding model, we investigate the inelastic scattering processes of oppositely charged polarons in conjugated polymers under the influence of an external electric field, by using a nonadiabatic evolution method. It is found that the polaron pair does not necessarily scatter into an entity(neutral exciton), but a mixed state composed of both polarons and excitons. The yield of the neutral exciton depends sensitively on the strength of applied fields. Additionally, effects of interchain coupling on the scattering processes are also discussed, which shows that the interchain coupling is of fundamental importance and facilitates the formation of the polaron-exciton.     

链间耦合对极化子非弹性散射性质的影响

基于一维紧束缚的Su-Schreiffer-Heeger模型, 采用非绝热动力学方法, 研究了链间耦合对聚合物中极化子对非弹性散射性质的影响: 激子的产生依赖于链间耦合, 随着耦合强度的增加, 正负极化子对的电子波函数交叠增强, 利于提高激子的产率; 当耦合区域是极化子的宽度时, 正负极化子对波函数的耦合最充分、耦合最强, 电荷跃迁更容易, 激子产率最大. 关键词： 聚合物 极化子 激子     

Polaron dynamics in a system of coupled conjugated polymer chains

The motion of excitations such as polarons is believed to be of fundamental importance for the transport properties of conjugated polymers for the use in, e.g., polymer based LED's. We have investigated polaron dynamics in a system of coupled polymer chains in the presence of an external electric field. In particular, we focus on how a polaron migrates through the polymer lattice, i.e., the situation in which a polaron reaches a chain end and is scattered to the surrounding chains. We show that the outcome of this event strongly depends on the strength of the electric field, and we identify three different cases for the polaron migration.     

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.     

共轭高分子链中极化子间相互作用对电荷迁移率的影响

基于综合考虑了电子与声子以及电子与电子相互作用的理论模型,采用数值方法计算了在外电场作用下共轭高聚物分子中电荷的迁移率,讨论了大小极化子共存并相互作用对分子链内电荷迁移率的影响。研究发现,电荷迁移率明显受大小极化子的载荷性质的影响,当大小极化子具有相同电性时,在低电场范围内,分子内电荷迁移率由大极化子运动性质主导,而在高电场范围内,分子内电荷迁移率由小极化子主导;另一方面,当大小极化子具有相反电性时,电荷迁移率只由大极化子运动性质主导,与电场强度无关。此外,还讨论了电子与电子相互作用对电荷迁移率"的影响。     

界面空间电荷对双层有机电致发光器件效率的影响

本文建立了双层有机电致发光器件中载流子在有机/有机界面复合的无序跳跃理论模型.计算表明:①内界面处电子和空穴的有效势垒高义决定OLEDs中的电子和空穴密度的分布,而电子与空穴密度又决定了电场强度的大小;且复合效率随着有效势垒高度的增加而增加;②当电压较低时,复合效率随载流子有效跳跃距离的增加而增加;当电压较高时,复合效率随载流子的有效跳跃距离的增加而减少;③当界面场强差较小时,有机层界面场强突变增大,复合效率增大,当界面场强差达临界值时,复合效率反而随着界面场强差的增大而减小.该理论模型可较好地解释相关的实验现象.     

共轭高分子链中大极化子与小极化子的弹性碰撞

基于Su-Schrieffer-Heeger(SSH)模型,考虑电子-电子相互作用,以及在哈密顿量中引入Brazovskii-Kivova对称破缺项,采用动力学演化的方法研究了在外电场作用下共轭高聚物分子链中大极化子与小极化子之间的弹性散射过程.研究发现,载流子的载荷性质不但决定大小极化子之间的相互作用性质,也深刻地影响了其发生散射后的载流子输运性质.在较低电场的作用下,当两载流子电性相同时,发生碰撞后,小极化子将推动着大极化子一起运动;而当两者电性相反时,碰撞后,大极化子将拖曳着小极化子一起运动.当电场强度超过临界值时,将产生量子隧穿效应,即,大小极化子相互迅速穿透,且不受载流子的载荷影响.     

Superlattice conductivity sign change induced by intense electromagnetic radiation

The current density in a superlattice exposed to a quantizing electric field and the terahertz field has been calculated. The calculations have been carried out taking into account inelastic scattering of charge carriers by phonons. The possibility of an absolute negative conductivity, i.e., the emergence of electric current opposing the direction of the quantizing electric field, has been demonstrated.     

Super Bloch oscillations in the Peyrard-Bishop-Holstein model

Recently, polarons in the Peyrard-Bishop-Holstein model under DC electric fields were established to perform Bloch oscillations, provided the charge-lattice coupling is not large. In this work, we study this model when the charge is subjected to an applied field with both DC and AC components. Similarly to what happens in the rigid lattice, we find that the carrier undergoes a directed motion or coherent oscillations when the AC field is resonant or detuned with respect to the Bloch frequency, respectively. The electric density current and its Fourier spectrum are also studied to reveal the frequencies involved in the polaron dynamics.     

Degeneracy of solitons and polarons in polyacetylene for translation between nearest neighbour sites

In polyacetylene, there are solitons with two different interface natures, one connecting oppositely dimerized chains by two single bonds and another by two double bonds. There are also polarons of two kinds, one with the center on a double bond and another on a single bond. These two kinds of solitons and polarons are converted to each other by translation between nearest neighbour sites. They have apparently different electronic structures but are degenerate in energy and have the same lattice structure. The origin of the degeneracy is disclosed.     

Field extraction of ions from liquid solutions with the use of polymer track membranes

The general principles of the electric field assisted ion evaporation in the membrane ion source are considered. In the ion source, the liquid sample under investigation is placed in narrow channels of a polymer track membrane, which separates the liquid sample at atmospheric pressure from the vacuum chamber. Stability of the liquid at strong electric fields is provided by a choice of the diameters of channels and the liquid–polymer contact angle. The electric charge on the vacuum–polymer interface is of great importance for creation of the strong electric field near the liquid–vacuum interface. Such a conclusion is made from the computations of the electric field in the framework of the model developed. The mechanism of the electric field assisted evaporation of ions is discussed to explain the observed mass spectra for the ions extracted from liquid.     

On the instability of the one-dimensional Peierls insulator in uniform electric field

Behaviour of the quasi-one-dimensional Peierls insulator (PI) with a doubled lattice period (of the trans-polyacetylene type) is studied in the uniform electric field The electric field polarizes the insulator thus decreasing the gap Δ in the quasiparticle spectrum and creates by tunnelling charge carriers pairs. Depending on the field strength direct creation of soliton-antisoliton pairs or electron-hole pairs (e-h) takes place. The (e-h) pairs deform the lattice forming polarons. For the cis-type polyacetylene the superinsulator phase with soliton confinement exists. The latter is characterized by a great number of soliton-antisoliton quantum levels. Because of the charges generation the process of insulator-to-metal transition becomes continuous.     

Steady-state phonon-free current in superlattices in a strong electric field induced by terahertz radiation

The effect of strong terahertz radiation on the current-voltage characteristics in one-dimensional superlattices is studied using the method of two-time nonequilibrium Green’s functions. It is shown that the broadening of discrete spectrum lines due to elastic scattering plays a fundamental role in this problem. A new phonon-free type of photon-induced charge transfer in the hopping mode is predicted. Under certain conditions, the constant components of current and electric field may have opposite directions in this regime. The phonon-free current cannot be described in principle in the formalism of the one-time density matrix and reflects the two-time nature of correlation functions.     

Photoinduced charge transfer across the interface between organic molecular crystals and polymers

Photoinduced charge transfer of positive and negative charges across the interface between a single-crystal organic semiconductor and a polymeric insulator is observed in electric field-effect experiments. Immobilization of the transferred charge by deep traps in the polymer results in a shift of the threshold of field-induced conductivity along the semiconductor-polymer interface, which allows for direct measurements of the charge transfer rate. The transfer occurs when the photon energy exceeds the absorption edge of the semiconductor. The direction of the transverse electric field at the interface determines the sign of the transferred charge; the transfer rate is controlled by the field magnitude and light intensity.     

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     

Mixed polaronic-ionic conduction in lithium borate glasses and glass-ceramics containing copper oxide

The effect of electric field strength on conduction in lithium borate glasses doped with CuO with different concentration was studied and the value of the jump distance of charge carrier was calculated. The conductivity measurements indicate that the conduction is due to non-adiabatic hopping of polarons and the activation energies are found to be temperature and concentration dependent. Lithium borate glasses are subjected to carefully-programmed thermal treatments which cause the nucleation and growth of crystalline phases. X-ray diffraction analysis confirmed the amorphous nature for the investigated glass sample and the formation of crystalline phase for annealed samples at 650 °C. The main separated crystalline phase is Li₂B₈O₁₃. The scanning electron micrographs of some selected glasses showed a significant change in the morphology of the films investigated due to heat treatment of the glass samples. It was found that the dc-conductivity decreases with an increase of the HT temperature. The decrease of dc conductivity, with an increase of the HT temperature, can be related to the decrease in the number of free ions in the glass matrix. There is deviation from linearity at high temperature regions in the logσ-1/T plots for all investigated doped samples at a certain temperature at which the transition from polaronic to ionic conduction occurs. The hopping of small polarons is dominant at low temperatures, whereas the hopping of Li⁺ ions dominates at high temperatures. PACS 71.55.Jv; 72.60.+g; 72.80.Ng     

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.     

物质动态结构的非弹性散射研究

在静态结构的基础上，考虑原子的振动，分子键的振动、转动和振－振运动的结构称为动态结构，它是用非弹性散射方法来测定的。本文评述研究动态结构的实验方法：中子非弹性散射，非弹性X射线散射、核非弹性散射和Raman散射以及红外吸收谱。简单介绍了声子散射理论基础，继后，分三节描述了用这些方法来研究动态结构的若干结果。1）结晶物质，包括晶内，表面和界面，高纯近完整晶体中杂质引起的，多晶中、薄膜和纳米晶体中的点阵动力学研究；2）非晶物质，包括非晶固体，高聚合物，生物大分子，准晶和液体的动态结构研究；3）高温超导体的点阵动力学研究，文末给出了小结和最后评论。     

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     

有机层界面对双层有机发光二极管复合效率的影响

建立了双层有机发光二极管中载流子在有机层界面复合的无序跳跃理论模型.由于有机分子材料的空间及能带结构的无序性，采用刚体模型处理有机层界面问题是不恰当的，而采用无序跳跃模型比较合理.复合效率及复合电流由载流子跳跃距离、有机层界面的有效势垒高度及该界面处的电场强度分布所决定：在双层器件ITO/α-NPD/Alq₃/Al中，当所加电压小于19.5V时，复合效率随着载流子跳跃距离的增加而增加，而大于19.5V时，复合效率随着其距离的增加而减少；复合效率随着有机层界面有效势垒高度的增加而增加； 关键词： 有机层界面 双层有机发光二极管 复合效率 有效势垒高度 无序跳跃模型