共轭高聚物中低浓度掺杂下的杂质分布研究北大核心CSCD

基于紧束缚近似,研究了一维共轭高聚物链在链呈电中性,以及链中带有正、负电荷等不同情况下低浓度掺杂对系统稳定性的影响,并采用绝热近似下的自洽计算方法得出了系统在掺杂前后发生的总能量改变.研究发现,掺杂位置对系统稳定性的影响非常明显.根据杂质分布的特点,一条共轭高聚物链一般可分为链端区、中心区和过渡区三个明显不同的区域.系统的稳定性不仅受掺杂位置,杂质势的强度及性质影响,而且还受到高聚物链的载荷状态的影响.在链端区及过渡区,杂质分布趋向于凝聚成畴,而在中心区域,杂质趋于均匀分布.该研究表明,通过对掺杂条件的控制,可以有效控制杂质在共轭高聚物中的分布状态.     

共轭高聚物链中极化子生成的掺杂效应

在紧束缚近似下,用绝热动力学演化的方法研究了共轭高聚物链中低浓度掺杂对极化子生成位置的影响。研究发现,掺入杂质与注入电子的先后次序不同,极化子生成的位置会有很大差别,先注入电子后掺入杂质的情况下,在链端自由区与过渡区,极化子生成位置受杂质影响较小;而先杂质后电子的次序下,极化子的生成位置明显受到杂质的控制。该研究表明共轭高聚物链中极化子的生成位置可通过调节掺杂与电荷注入的次序加以控制,从而可达到间接改变载流子迁移率的目的。     

共轭高聚物链中极化子生成的掺杂效应

在紧束缚近似下,用绝热动力学演化的方法研究了共轭高聚物链中低浓度掺杂对极化子生成位置的影响.研究发现,掺入杂质与注入电子的先后次序不同,极化子生成的位置会有很大差别,先注入电子后掺入杂质的情况下,在链端自由区与过渡区,极化子生成位置受杂质影响较小;而先杂质后电子的次序下,极化子的生成位置明显受到杂质的控制.该研究表明共轭高聚物链中极化子的生成位置可通过调节掺杂与电荷注入的次序加以控制,从而可达到间接改变载流子迁移率的目的.     

共轭高聚物中的杂质分布：晶格形态及高浓度掺杂效应

基于扩展Su-Shrieffer-Heeger (SSH)模型,通过自洽计算的数值方法,研究了共轭高聚物链表现为孤子态和大极化子态两种不同晶格形态时链内的杂质分布情况,计算结果显示,分立的畴壁可导致高聚物链中形成多个稳定的势阱,有利于杂质在链中聚集分布。此外,还研究了在较高浓度的掺杂条件下,共轭高聚物链内的杂质分布规律。结果显示,杂质倾向于在中心区形成高浓度分布,而在链端区,杂质更倾向于离散分布。该研究表明,高浓度掺杂下杂质分布具有稳定的特征,晶格形态对杂质分布具有显著的影响,这些结论可为实验上操控杂质在共轭高聚物中的分布提供一定的帮助。     

共轭高聚物中的杂质分布:晶格形态及高浓度掺杂效应

基于扩展Su-Shrieffer-Heeger(SSH)模型,通过自洽计算的数值方法,研究了共轭高聚物链表现为孤子态和大极化子态两种不同晶格形态时链内的杂质分布情况,计算结果显示,分立的畴壁可导致高聚物链中形成多个稳定的势阱,有利于杂质在链中聚集分布.此外,还研究了在较高浓度的掺杂条件下,共轭高聚物链内的杂质分布规律.结果显示,杂质倾向于在中心区形成高浓度分布,而在链端区,杂质更倾向于离散分布.该研究表明,高浓度掺杂下杂质分布具有稳定的特征,晶格形态对杂质分布具有显著的影响,这些结论可为实验上操控杂质在共轭高聚物中的分布提供一定的帮助.     

共轭高聚物中极化子形成的自洽迭代收敛性

用自洽迭代的方法模拟了一维共轭高聚物链中极化子的形成,得出有机物链的初始晶格位形与自洽迭代收敛性的关系。对于初始晶格位形为键长有规律交错变化的一维晶格,闭链的收敛精度远高于开链的收敛精度,表明有机物链越长收敛越慢。对于闭链,降低晶格的对称性,有利于自洽迭代收敛于极化子。在有机物链中出现杂质的情况下,我们发现杂质所处的位置同收敛性密切相关,当掺杂发生在有机物链的中心附近区域时,自洽迭代单调收敛;而当掺杂发生在其它区域时,收敛过程出现波动性,导致收敛过程变慢。我们的研究表明,一维有机分子链中载流子的生成同初始晶格的位形与分子链所处的环境密切相关,这预示着在更复杂的有机物结构中,可能存在新型的复合载流子。     

共轭高聚物中极化子形成的自洽迭代收敛性

用自洽迭代的方法模拟了一维共轭高聚物链中极化子的形成,得出有机物链的初始晶格位形与自洽迭代收敛性的关系。对于初始晶格位形为键长有规律交错变化的一维晶格,闭链的收敛精度远高于开链的收敛精度,表明有机物链越长收敛越慢。对于闭链,降低晶格的对称性,有利于自洽迭代收敛于极化子。在有机物链中出现杂质的情况下,我们发现杂质所处的位置同收敛性密切相关,当掺杂发生在有机物链的中心附近区域时,自洽迭代单调收敛;而当掺杂发生在其它区域时,收敛过程出现波动性,导致收敛过程变慢。我们的研究表明,一维有机分子链中载流子的生成同初始晶格的位形与分子链所处的环境密切相关,这预示着在更复杂的有机物结构中,可能存在新型的复合载流子。     

共轭高分子链中电荷迁移的热效应

从理论上研究了共轭高聚物链中在电场作用下极化子运动的热效应.基于SSH模型以及通过绝热动力学演化的方法,模拟了共轭高聚物链中极化子在电场作用下从链左端向右端运动的过程.晶格受到的热扰动作用假设为通过局域的晶格范围内原子位移的随机涨落来实现.结果发现,晶格中的局域热涨落对于运动中的极化子而言等效于一个势垒.势垒高度由高分子中受到热扰动的区域的范围大小以及该区域与其周围环境的温差来决定.当分子中存在热吸收不均匀的现象时,链内极化子迁移率在低电场范围内随电场的变化遵循对数曲线变化规律.     

掺杂对随机分布团簇粒子缪勒矩阵的影响

文章分析了不同含量的杂质对随机分布团簇粒子缪勒矩阵的影响.利用Bruggeman有效介质理论得到了含有不同体积份额杂质的硅酸盐粒子的等效复折射率.采用离散偶极子近似方法对包含有不同化学成分的随机分布团簇粒子的缪勒矩阵进行了数值计算,给出了各个缪勒矩阵元素的散射角分布曲线,探讨了不同含量的杂质对随机分布团簇粒子缪勒矩阵的影响.研究表明,掺杂对随机分布团簇粒子的缪勒矩阵存在着不同程度的影响,并且此影响随着粒子尺度参数的变化而显著变化. 关键词： 团簇粒子 缪勒矩阵 Bruggeman有效介质理论 离散偶极子近似方法     

含炔基有机硅共轭聚合物的光谱性能研究

应用荧光光谱、紫外光谱对不同结构的含炔基有机硅共轭聚合物的发光性能进行了表征和研究。探讨了聚合物主链上Si原子取代基的结构以及主链中炔基单元结构对其发光性能的影响,研究结果表明,聚合物可在219～260 nm处有紫外吸收,随着Si原子上取代基共轭性能的增强,以及主链中炔基数目的增多、链段共轭程度的增大,最大吸收波长红移。取代基的影响较小,主链共轭结构对吸收光谱的影响明显。不同主链结构的共轭聚合物在320～353 nm处发出一定强度的荧光。结果显示,聚合物主链共轭基团的结构对发射光谱具有明显的影响,随着主链中炔基数目的增多,最大发射波长显著向长波方向移动。由于此类聚合物的特殊结构使得他们具有良好的热学稳定性,因此这类聚合物具有潜在的光学应用价值。     

Charge modulation of magnetization in X-doped MgO nanotube clusters (X=C,N)

First-principles calculations based on density functional theory are performed to study the magnetic and electronic properties of X-doped 8×7 MgO nanotube clusters (X=C, N). The N dopant easily occupies the O-site at the edge of MgO nanotube, embracing neutral or charged defect state, and induces notable magnetization in N-doped MgO tubular cluster. More important, this p-electron magnetization can be significantly modulated as the charged state of the defect changes. Regarding C doping, impurity atom readily substitute the Mg atom located at the edge of MgO nanotube to form neutral defect, and net magnetization is found to be zero. The calculated electron densities of states show that the O-site N doping at the edge greatly narrows or even destroys band-gap, while it enlarges somewhat for the Mg-site C doping at the edge. The results are likely to stimulate a promising class of materials for various applications ranging from spintronics to magneto-optics.     

Time-dependent plasma transport simulation for the study of edge impurity radiation dynamics with magnetic island in large helical device

The dynamics of impurity radiation distribution during detachment transition with edge magnetic island induced by the application of resonant magnetic perturbation (RMP) is studied numerically by solving time-dependent plasma fluid equations together with impurity and neutral transports in a 2D grid system. Computations provide the appearance of a macroscopic structure in the heat transfer along the island separatrix and outside the island. The resultant parallel temperature gradient generates the plasma flow and the density gradient according to the parallel momentum balance. The resulting plasma flow effectively transports impurity towards the X-point region. As a result, the impurity radiation is more intense near the X-point than in the vicinity of the O-point. This leads to the predominant cooling of the region around the X-point. These results are in agreement with experimental observation with RMP application in the large helical device (LHD). The time scale of the thermal condensation instability is found to be of the order of 10 ms.     

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)     

Polaronic effects on the energy levels of a double donor impurity in quantum wells in the presence of a magnetic field

In the presence of a magnetic field the Hamiltonian of the single or double polaron bound to a helium-type donor impurity in semiconductor quantum wells (QWs) are given in the case of positively charged donor center and neutral donor center. The couplings of an electron and the impurity with various phonon modes are considered. The binding energy of the single and double bound polaron in Al_xlGa _1-xlAs/GaAs/Al_xrGa _1-xrAs QWs are calculated. The results show that for a thin well the cumulative effects of the electron-phonon coupling and the impurity-phonon coupling can contribute appreciably to the binding energy in the case of ionized donor. In the case of neutral donor the contribution of polaronic effects are not very important, however the magnetic field significantly modifies the binding energy of the double donor. The comparison between the binding energies in the case of the impurity placed at the quantum well center and at the quantum well edge is also given. Received 16 February 1999     

Band theory of some polymers derived from polyparaphenylene

We report the results of calculations dealing with a series of polymers related to polyparaphenylene. In order to investigate the possible effects of linking aromatic rings with segments having conjugated bonds and/or heteroatoms, semi-empirical calculations have been performed from a Pariser-Parr-Pople hamiltonian. It is shown that, within this simple methodology, reliable informations can be get concerning the ability of a polymer to form a conducting system upon doping.