Many-Polaron States in the Holstein–Hubbard Model

A variational approach is proposed to study some properties of the adiabatic Holstein–Hubbard model which describes an assembly of fermionic charges interacting with a static atomic lattice. The sum of the electronic energy and the lattice elastic energy is proved to have minima with a many-polaron structure in a certain domain of model parameters. Our analytical work consists in expanding these energy minima from the zero electronic transfer limit which remarkably holds for a finite amplitude of the onsite Hubbard repulsion and for an unbounded lattice size.     

Ground and Excited States of Bipolarons in Two and Three Dimensions

The properties of large bipolarons in two and three dimensions are investigated by averaging over the relative wavefunction of the two electrons and using the Lee-Low-Pines-Huybrechts variational method. The groundstate (GS) and excited-state energies of the Fr(o)hlich bipolaron for the whole range of electron-phonon coupling constants can be obtained. The energies of the first relaxed excited state (RES) and Franck-Condon (FC) excited state of the bipolaron are also calculated. It is found that the first RES energy is lower than the FC state energy. The comparison of our GS and RES energies with those in literature is also given.     

Unusual properties of icosahedral boron-rich solids

Icosahedral boron-rich solids are materials containing boron-rich units in which atoms reside at an icosahedron's 12 vertices. These materials are known for their exceptional bonding and the unusual structures that result. This article describes how the unusual bonding generates other distinctive and useful effects. In particular, radiation-induced atomic vacancies and interstitials spontaneously recombine to produce the “self-healing” that underlies these materials’ extraordinary radiation tolerance. Furthermore, boron carbides, a group of icosahedral boron-rich solids, possess unusual electronic, magnetic and thermal properties. For example, the charge carriers, holes, localize as singlet pairs on icosahedra. The unusual origin of this localization is indicated by the absence of a concomitant photo-ionization. The thermally assisted hopping of singlet pairs between icosahedra produces Seebeck coefficients that are unexpectedly large and only weakly dependent on carrier concentration. These properties are exploited in devices: (1) long-lived high-power high-capacity beta-voltaic cells, (2) very high temperature thermoelectrics and (3) solid-state neutron detectors.     

Soliton-Like Bipolaron in Two-Dimensional Deformable Electron-Phonon System

Based on Emin's idea of deformation potential in deformable continuum, a bipolaron Hamiltonian is generalized to two-dimensional deformable electron-phonon system with the assumption of localized deformation potential of δ function. The dynamic properties of bipolaron are studied in the framework of Davydov's soliton theory, and a nonlinear Schrodinger equation is derived using the principle of least action. By function-series method, an exact two-dimensional (2D) soliton solution is obtained. We find that the center-of-mass motion of bipolaron is shown in a solitary wave form, and its relative motion is a harmonic one.     

有机发光器件的磁电导效应

制备了基于三(8-羟基喹啉)铝(tris-(8-hydroxyquinoline) aluminum (III), Alq₃) 的有机发光二极管, 并在不同偏压下测量了器件的室温磁电导效应.在小偏压下, 发光器件展示出明显的负磁电导效应.偏压增加后, 磁电导由负值变为正值, 出现了正负转变的现象. N, N'-二苯基-N, N'-(1-萘基)-1, 1'-联苯-4, 4'-二胺(N, N′-Di(naphthalen-1-yl)-N, N′ diphenyl-benzidine, NPB) 与铜酞菁 (Copper phthalocyanine, CuPc) 单极器件磁电导的测量结果表明, 发光器件在小偏压下的负磁电导效应来源于器件中的CuPc层. 双极电流的磁电导效应可用电子-空穴对模型进行解释, 而单极电流的磁电导效应可归因于器件中的极化子-双极化子转变. 在注入电流的变化过程中, 发光器件的正负磁电导转变是两种机理共同作用的结果.     

Ground state and polaron and bipolaron excited states in polydiacetylene

The electronic properties of ground state and charged excited states of non-degenerate polydiacetylene were investigated by means of a tight-binding model. The parameters of the model were obtained by comparison of the experimental and other theoretical results. It was found that there is a stable dimerized structure of polydiacetylene in ground state and the doping induces the nonlinear excitations, such as polarons and bipolarons. In order to compare the stability of polaron and bipolaron, the creation energy and binding energy were separately defined. By neglecting the electron-electron Coulomb interaction, a bipolaron is more stable than two independent polarons.     

基于Alq3的有机发光二极管的磁电导效应

制备了结构为 ITO/CuPc/NPB/Alq₃/LiF/Al 的有机发光二极管,并在300,260,220和180 K 四个温度测量了器件在恒压偏置下注入电流的磁场效应(磁电导效应).在注入电流从双极电流过渡到单极电流的过程中,随电流减小,器件的磁电导呈现先上升后下降的变化趋势.当温度降低,磁电导的值下降.但在任何测量条件下,器件的磁电导始终为正,没有出现如文献报道的磁电导从正到负的变化.实验结果表明,有机发光二极管中正负磁电导现象的产生,并非仅取决于注入电流是单极电流还是双极电流,它还与有机材料、器件结构等密切相关.利用受磁场调控的“电子-空穴对”机理与“双极化子”模型,分别解释了器件双极电流和单极电流的正磁电导效应. 关键词： 有机发光二极管 磁电导 双极化子     

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     

Evolution of defect states in doped polythiophene: A study based on the method of simulated annealing

A modified Su–Schrieffer–Heeger Hamiltonian‐based model is used to compute the electronic and geometric structures of fairly long polythiophene (PT) chains, neutral as well as doped. The geometry optimization is carried out by the simulated annealing method. Both Metropolis and Glauber functions are used for sampling. It is shown that a bipolaron can be structurally represented by a fragment of the PT chain containing 14 thiophene units. As a series of bipolaronic defects are introduced in a long PT chain (50–100 rings), the highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap energy (Δ) becomes vanishingly small, a feature not present in the PT chains of similar sizes containing polaronic defects. The Fermi energy level (E_F) also moves into the valency band and nonzero density of states at ? = E_F are created. Once again, this feature is shown to be missing in PT chains containing polaronic defects. Implications of these findings are analyzed. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003     

抛物势量子点中强耦合双极化子量子比特的性质

基于LLP幺正变换,采用Pekar型变分法得到了二维量子点中强耦合双极化子的基态和第一激发态的能量和波函数,进而构造了一个双极化子的量子比特。数值结果表明:在量子比特内,两电子的空间几率密度的时间振荡周期T0随电声子耦合强度α、量子点的受限强度ω0以及介质的介电常数比η的增加而减小;在量子比特内,两电子的空间几率密度Q随时间t、角坐标φ2及介电常数比η的变化而作周期性振荡;两电子在量子点中心附近区域出现的几率较大,而在远离量子点中心区域出现的几率很小。