载流子在金属/聚对苯乙炔/金属结构中注入及输运的动力学研究

采用紧束缚的Su-Schrieffer-Heeger模型,利用非绝热动力学方法研究了载流子在金属/聚对苯乙炔(poly(p-phenylene vinylene,简记为PPV))/金属三明治结构中注入与输运的动力学过程.发现由于强的电子-晶格相互作用,注入的电荷在PPV链中形成波包,波包的形成与施加在金属电极上的偏压、PPV链上的电场强度及金属电极与PPV之间的界面耦合强度密切相关.在无外电场的情况下,当偏压达到临界值时电荷能够从金属电极注入到PPV链中并形成波包.随着电场强度的增大,波包能 关键词： 金属/聚对苯乙炔/金属结构 载流子输运 波包     

金属/掺杂聚合物/金属结构中载流子的注入与输运

基于紧束缚的Su-Schrieffer-Heeger模型,利用非绝热的动力学方法,研究了金属/聚合物/金属三明治结构中载流子注入与输运的动力学过程,其中,聚合物中含有一个掺杂离子. 电子波函数随时间的演化满足含时Schrdinger方程,晶格运动满足经典的牛顿运动方程. 研究发现,掺杂离子对注入到聚合物中的载流子的作用类似一个控制阀门,阀门的状态与电场的强度和偏压的大小密切相关. 关键词： 载流子输运 波包 非绝热动力学     

共轭聚合物内非均匀场驱动的超快激子输运的动力学研究

基于激子输运在聚合物给体/富勒烯(或非富勒烯)受体异质结太阳能电池光伏过程中的重要作用,本文结合最新的实验进展,从理论上提出了由非均匀场驱动的超快激子输运机制.动力学模拟采用扩展的一维Su-Schrieffer-Heeger紧束缚模型结合非绝热的量子动力学方法,而非均匀场主要考虑了由受限电荷诱导的非均匀电场和分子排列相关的非均匀构型场.研究发现:非均匀电场和构型场均可驱动激子实现超快输运,其输运速度比由传统的Forster或Dexter机制主导的激子输运可分别提高1和2个数量级.另外,本文重点分析了这两种非均匀场对激子输运的驱动机制,定量计算了它们各自诱导的驱动力.最后,针对影响这两种非均匀场分布的因素(包括受限电荷相对聚合物分子的距离和聚合物分子线性排列的斜率),讨论了它们对激子输运动力学的影响.     

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     

金属/掺杂聚合物/金属结构中载流子的注入与输运

基于紧束缚的Su-Schrieffer-Heeger模型，利用非绝热的动力学方法，研究了金属/聚合物/金属三明治结构中载流子注入与输运的动力学过程，其中，聚合物中含有一个掺杂离子. 电子波函数随时间的演化满足含时Schrdinger方程，晶格运动满足经典的牛顿运动方程. 研究发现，掺杂离子对注入到聚合物中的载流子的作用类似一个控制阀门，阀门的状态与电场的强度和偏压的大小密切相关.     

基于面跳跃方法的半导体纳米材料从头算非绝热分子动力学研究

在光电子学应用中,器件性能主要取决于半导体纳米材料中的光生载流子动力学过程. 但是,受反应速率、材料表面积、材料组成等多种因素影响,描述其中的动力学过程非常具有挑战性. 模拟光生载流子动力学过程可以通过绝热分子动力学方法实现,即求解包含非绝热耦合项的含时薛定谔方程. 在众多绝热分子动力学方法中,面跳跃方法出色地平衡了计算精度和计算成本,因而成为描述半导体纳米材料中不同非绝热过程间竞争的有力工具,已被用来模拟材料中的超快动力学过程和其他复杂效应,如Janus过渡金属二硫族化合物范德华异质结中的电荷分离. 本综述通过介绍该领域代表性的理论及实验工作,阐述了光生载流子对半导体纳米材料性能的重要影响,以及面跳跃方法在描述其动力学行为中的重要作用. 由于日趋复杂的材料体系对理论工作提出了巨大的挑战,本综述重点介绍了最近用于模拟这些复杂材料的一些开创性的新方法,包括高精度的电子结构方法和与之相结合的绝热分子动力学方法.     

MoS2中S原子空位形成的非绝热动力学研究

缺陷是半导体领域中最核心的问题.采用含时密度泛函方法,模拟了S原子脱离MoS₂晶格形成空位缺陷过程中的电子动力学行为,发现该过程中存在显著的非绝热效应.非绝热效应导致S原子需要消耗更多能量以脱离晶格形成空位缺陷.随着S原子的初始动能增大,其脱离晶格形成空位的能量势垒也持续增大,并且在初始动能达到22 eV附近时发生了阶跃式的增长.这是由朗道-齐纳电子跃迁和能级间库仑作用共同导致的.非绝热效应还改变了脱离晶格的S原子上电荷的轨道分布,以及晶格中缺陷附近的电荷分布.此外,还发现该过程中自旋轨道耦合十分重要,必须被考虑.本文阐明了MoS₂中S原子空位的形成机制,尤其是电子非绝热动力学的重要作用,为进一步研究缺陷对材料物理性质的调控提供了理论基础.     

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.     

静电势能模型对类水滑石结构与性能的理论研究

采用晶体学理论建立类水滑石静电势能模型,对由20层且每层2107个阴离子组成的镁铝类水滑石超分子体系中层间阴离子所受的静电势能进行理论计算．研究结果表明,调变层板金属离子摩尔比影响层板电荷密度与层间阴离子间距,计算得到的阴离子静电势能值与其热稳定性相一致:插层阴离子的电荷与尺寸不同直接影响阴离子的势能大小．     

交变电源作用下介观电感耦合电路中电荷与电流的量子涨落

利用量子厄米不变量理论,我们研究了交变电源作用下介观电感耦合电路的量子动力学,不仅得到了含时薛定谔方程的精确解,计算了电路中电荷与电流的量子涨落,同时也得到了介观电路的非绝热非循环几何相位的表达式.     

Electronic properties of zero-dimensional finite-sized nanographene

In this work, we use the tight-binding model to study the low-energy electronic properties of zero-dimensional finite-sized nanographene subject to the influence of an electric field. State energies and energy spacings are found to oscillate significantly with the field strength. The state energies and band gaps also rely upon the type of the nanographene. The electric field will modify state energies, alter energy gaps, and induce the complete energy gap modulations. The band gap of the type-IV nanographene is always zero regardless of the value of the field strength. The variations of the state energies will be directly reflected in the density of states. The numbers and frequencies of the density of states’ divergent peaks are strongly dependent on the field strength and the type of the nanographene. Finally, the electron wave functions are found to be localized at certain zigzag lines at zero electric field.     

真空中两个点电荷间电势为零的点及其产生的场强

以真空中的两个点电荷为研究对象,讨论了空间坐标系下电势为零的点所形成的轨迹,以及电势为零的点的场强大小及方向;并通过MATLAB进行数值模拟,验证了结论的正确.总结了空间场强求解的一般方法和要点,明确了场强的空间分布性.     

Effect of adsorbates on field emission from carbon nanotubes

Recent experiments indicate that water molecules adsorbed on carbon nanotube tips significantly enhance field-emission current. Through first-principles density-functional theory calculations we show that the water-nanotube interaction is weak in zero electric field. However, under emission conditions large electric field present at the tube tip: (a) increases the binding energy appreciably, thereby stabilizing the adsorbate; and (b) lowers the ionization potential (IP), thereby making it easier to extract electrons. Lowering of IP is enhanced further through the formation of a water cluster on the nanotube tip.     

Suppression of spatiotemporal chaos under a constant electric potential signal

Suppression of spatiotemporal chaos in a one-dimensional nonlinear drift-wave equation driven by a sinusoidal wave is considered. Using a constant electric potential signal we demonstrate numerically that the spatiotemporal chaos can be effectively suppressed if the control parameters are properly chosen. The threshold and the controllable range of the control parameters are given. By establishing the kinetic equation of the system energy we find theoretically that an additional driving term in the energy equation is produced by the control signal and it can lead up to the frequency entrainment. Moreover, when the regular state is reached under the control, the system energy oscillates quasi-periodically, while the additional driving term decays to zero.     

Absence of Transport Under a Slowly Varying Potential in Disordered Systems

In the tight-binding random Hamiltonian on Z ^d , we consider the charge transport induced by an electric potential which varies sufficiently slowly in time, and prove that it is almost surely equal to zero at high disorder. In order to compute the charge transport, we adopt the adiabatic approximation and prove a weak form of adiabatic theorem while there is no spectral gap at the Fermi energy.     

Influence of applied electric field on the absorption coefficient and subband distances in asymmetrical AlN/GaN coupled double quantum wells

The influence of applied electric fields on the absorption coefficient and subband distances in asymmetrical AlN/GaN coupled double quantum wells (CDQWs) has been investigated by solving Schr?dinger and Poisson equations self-consistently. It is found that the absorption coefficient of the intersubband transition (ISBT) between the ground state and the third excited state (1_odd-2_even) can be equal to zero when the electric fields are applied in asymmetrical AlN/GaN CDQWs, which is related to applied electric fields induced symmetry recovery of these states. Meanwhile, the energy distances between 1_odd-2_even and 1_even-2_even subbands have different relationships from each other with the increase of applied electric fields due to the different polarization-induced potential drops between the left and the right wells. The results indicate that an electrical-optical modulator operated within the opto-communication wavelength range can be realized in spite of the strong polarization-induced electric fields in asymmetrical AlN/GaN CDQWs.     

A particle in a box in the presence of an electric field and applications to disordered systems

The Green's function and energy eigenvalues of an electron under the influence of a uniform electric field in a box with infinitely high sides is investigated. The second order correction to the energy eigenvalues is calculated by finding zeros of the wronskian and comparing with the value obtained from second order perturbation theory. Comparison is made with the limiting conditions in which the size of the box tends to infinity and the electric field tends towards zero. The results of the investigation suggest a possible criterion for localisation. The value obtained for the ground state energy is used to extend a model of Edwards to study the tail of the density of states of a disordered system in the presence of an electric field.     

Binding energy of the donor impurities in GaAs-Ga_(1-x)Al_xAs quantum well wires with Morse potential in the presence of electric and magnetic fields

The behavior of a donor in the GaAs–Ga_(1-x)Al_xAs quantum well wire represented by the Morse potential is examined within the framework of the effective-mass approximation. The donor binding energies are numerically calculated for with and without the electric and magnetic fields in order to show their influence on the binding energies. Moreover, how the donor binding energies change for the constant potential parameters(De, re, and a) as well as with the different values of the electric and magnetic field strengths is determined. It is found that the donor binding energy is highly dependent on the external electric and magnetic fields as well as parameters of the Morse potential.     

Rydberg states of hydrogenlike ions in a braneworld model

Precise measurements of optical transition frequencies between Rydberg states of hydrogen-like ions could be used to obtain an improved value of the Rydberg constant, by avoiding the uncertainties about the proton radius. Motivated by this perspective, we investigate the influence of the gravitational interaction on the energy levels of Hydrogen-like ions in Rydberg states in a braneworld model. As it is known, in this scenario, the gravitational interaction is amplified in short distances. We show that, for Rydberg states, the main contribution for the gravitational potential energy does not come from the rest energy concentrated on the nucleus but from the energy of the electromagnetic field created by its electric charge. The reason is connected to the fact that, when the ion is in a Rydberg state with high angular momentum, the gravitational potential is not computable in zero-width brane approximation due to the gravitational influence of the electrovacuum in which the lepton is moving. Considering a thick brane scenario, we calculate the gravitational potential energy associated to the nucleus charge in terms of the confinement parameter of the electric field in the brane. We show that the gravitational effects on the energy levels of a Rydberg state can be amplified by hidden dimensions even when the compactification scale is shorter than the Bohr radius.     

Retarded Van der Waals potential between a conducting plane and a polarizable particle

The method of zero point energy is used to obtain the retarded Van der Waals potential between a perfectly conducting plane and a particle possessing both electric and magnetic polarizability. As a special case, the force between a conducting plane and a conducting sphere is obtained.