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     

量子棒中弱耦合极化子的基态能量

The Hamiltonian of the quantum rod （QR） with an ellipsoidal boundary is given after a coordinate transformation. Using the linear-combination operator and unitary transformation methods, the vibrational frequency and the ground-state energy of weak-coupling polarons are obtained. Numerical results illustrate that the vibrational frequency increases with the decrease of the effective radius R0 of the ellipsoidal parabolic potential and the aspect ratio e of the ellipsoid, and that the ground-state energy increases with the decrease of the effective radius R0 and the electron-LO-phonon coupling strength α. In addition, the ground-state energy decreases with increasing aspect ratio e within 0 〈 e 〈 1 and reaches a minimum when e = 1, and then increases with increasing e for e 〉 1.     

磁场对氮化物抛物量子阱中束缚极化子的影响

采用改进的Lee-Low-Pines中间耦合方法研究了在外磁场作用下纤锌矿氮化物抛物量子阱中极化子能级,给出不同磁场下极化子基态能量、结合能随阱宽L的变化关系以及能量随磁场强度B变化的函数关系。在计算抛物量子阱材料中考虑了纤锌矿GaN和Al0.3Ga0.7N构成的抛物量子阱中材料中准LO和准TO声子模的各向异性以及外磁场对极化子能量的影响。结果表明:纤锌矿氮化物抛物量子阱材料中电子-声子相互作用和外磁场对极化子能级有明显的影响。极化子基态能量、结合能随阱宽的增加而减小,随磁场的增加而增大,电子-声子相互作用使极化子能量降低,并且GaN/Al0.3Ga0.7N抛物量子阱对极化子的束缚程度比GaAs/Al0.3Ga0.7As抛物量子阱强,因此,在GaN/Al0.3Ga0.7N抛物量子阱中束缚于杂质中心处的电子比在GaAs/Al0.3Ga0.7As抛物量子阱中束缚于杂质中心处的电子稳定。     

Pressure influence on bound polarons in a strained wurtzite GaN/AlxGa1-xN heterojunction under an electric field

The binding energies of bound polarons near the interface of a strained wurtzite GaN/AlxGa1-xN heterojunction are studied by using a modified LLP variational method and a simplified coherent potential approximation under hydrostatic pressure and an external electric field.Considering the biaxial strain due to lattice mismatch or epitaxial growth,the uniaxial strain effects and the influences of the electron-phonon interaction as well as impurity-phonon interaction including the effects of interface-optical phonon modes and half-space phonon modes,the binding energies as functions of pressure,the impurity position,areal electron density and the phonon effect on the Stark energy shift are investigated.The numerical result shows that the contributions from the interface optical phonon mode with higher frequency and the LO-like half space mode to the binding energy and the Stark energy shift are important and obviously increase with increasing hydrostatic pressure,whereas the interface optical phonon mode with lower frequency and the TO-like half space mode are extremely small and are insensitive to the impurity position and hydrostatic pressure.It is also shown that the conductive band bending should not be neglected.     

掺杂锰氧化物和极化子行为

掺杂锰氧化物属于强关联材料,实验上明确显示出强电-声子耦合对于材料性质(如输运性质和铁磁性质)的影响.极化子是对氧化物材料中载流子行为的近似描述.顺磁状态的掺杂锰氧化物样品电阻率随温度变化关系可以用极化子理论进行很好的描述,并且数据分析还提供了与材料性质有关的微观参数.利用文章作者提出的跃迁极化子交换相互作用与材料铁磁有序温度TC联系的关系式,对掺杂锰氧化物样品磁场下的测量结果进行了数据拟合.非常好的拟合结果说明,跃迁极化子决定交换耦合及铁磁有序的物理图像和数据拟合中使用的近似是合理的.在数据拟合基础上对掺杂锰氧化物和巨磁电阻（CMR）效应的物理图像进行了讨论.     

Ground-state energy of weak-coupling polarons in quantum rods

with increasing e' for e' > 1.     

Tuning the Charge Transport in Nickel Salicylaldimine Polymers by the Ligand Structure

The conductivity of the polymeric energy storage materials is the key factor limiting their performance. Conductivity of polymeric NiSalen materials, a prospective class of energy storage materials, was found to depend strongly on the length of the bridge between the nitrogen atoms of the ligand. Polymers obtained from the complexes containing C₃ alkyl and hydroxyalkyl bridges showed an electrical conductivity one order of magnitude lower than those derived from more common complexes with C₂ alkyl bridges. The observed difference was studied by means of cyclic voltammetry on interdigitated electrodes and operando spectroelectrochemistry, combined with density functional theory (DFT) calculations.     

链间耦合对聚乙炔多链体系中电子极化子再激发态的影响

采用拓展紧束缚Su-Schrieffer-Heeger(SSH)模型,研究了链间耦合对反式聚乙炔多链体系中电子极化子再激发态的晶格位形、净电荷密度、局域能级波函数和态密度的影响.结果发现:对于两条链体系,当链间耦合很小(t⊥≤0.01 e V)时,注入到系统中的电子只会在第一条链上诱发产生一个晶格缺陷,形成电子极化子再激发态,这和单链体系是一致,而第二条链仍是二聚化基态.随着链间耦合的增大,第一条链上缺陷的局域度减少而第二条链上的缺陷局域度相应增加,直至两条链上的位形相同;对于多条链(5条链和6条链)体系,当耦合很小(t⊥≤0.05 e V)时,电子极化子再激发态也只会存在于一条链上,当链间耦合较强时,极化子再激发态会在链间层次性地扩展开来,并不会出现多条链位形相同;从两条链的能级图上可以看到随着链间耦合t⊥的增大,体系的带隙不断的增大和电子态密度显示的是完全吻合的,体系的导电性减弱.通过分析两条链体系在t⊥=0 e V和t⊥=0.1 e V的能级态密度,发现链间耦合越强,则中间局域能级的态密度越小,最后没有中间局域态.     

Rashba效应下量子点中束缚极化子的有效质量

采用线性组合算符、LLP幺正变换和变分方法,研究Rashba效应下量子点中强耦合束缚极化子有效质量的性质。对RbCl量子点数值计算的结果表明：极化子的振动频率、有效质量均随极化子速率、受限强度和库仑束缚势的增大而增大,原因是极化子速率增大电子动能增加,库仑束缚势增大导致电子-声子间相互作用增强,受限强度增大使电子运动的有效范围减小导致电子能量增大,进而使极化子的振动频率和有效质量增大。受Rashba自旋轨道相互作用的影响,极化子的有效质量发生劈裂,劈裂间距随极化子速率的增大而减小。     

非对称量子点中强耦合束缚极化子的性质

采用线性组合算符和幺正变换方法研究库仑场对非对称量子点中强耦合极化子性质的影响。导出了非对称量子点中强耦合束缚极化子的振动频率、基态能量和基态结合能随量子点的横向和纵向有效受限长度,库仑束缚势和电子-声子耦合强度的变化关系。数值计算结果表明:非对称量子点中强耦合束缚极化子的振动频率、基态能量和基态结合能随量子点的横向和纵向有效受限长度的减小而迅速增大,表现出新奇的量子点的量子尺寸效应。基态能量随库仑束缚势和电子-声子耦合强度的增加而减小,振动频率和基态结合能随电子-声子耦合强度和库仑束缚势的增加而增大。