Laser field effect on the nonlinear optical properties of a square quantum well under the applied electric field

In this paper the effect of the laser field on the nonlinear optical properties of a square quantum well under the applied electric field is investigated theoretically. The calculations are performed in saturation limit using the density matrix formalism and the effective mass approach. Our results show that the laser field considerably effects the confining potential of the quantum well and thus the nonlinear optical properties.     

外电场作用下FO分子的特性研究

采用密度泛函的B3P86方法,以6-311+G(3df)为基函数优化得到不同外电场下FO基态分子的稳定几何结构、键长、总能量、HOMO能级、LUMO能级、费米能级、能隙、红外光谱和谐振频率.结果表明,分子结构与外电场有着强烈的依赖关系,且对电场方向的依赖呈现出不对称性;随着正向电场的增大,HOMO能级、LUMO能级和费米能级是减小的,能隙是先增大后减小;红外光谱和谐振频率是增大的,而频率间隔是不断减小的.     

外场作用下蒽分子的激发特性研究

蒽(anthracene)具有良好的热稳定性以及较高的荧光量子产率的优点, 是最早用于研究有机发光器件(organic light-emitting device, OLED)的材料之一. 在本文中, 主要利用量子化学方法研究了不同外电场对蒽分子激发特性的影响规律. 首先采用密度泛函理论(density functional theory, DFT)在6-311G(d, p)基组水平上对蒽分子基态结构进行优化, 基于稳定基态结构, 利用含时密度泛函(time-dependent density functional theory, TDDFT)以及同一基组水平, 计算出蒽分子的前十个激发态的激发能、跃迁偶极矩、振子强度和紫外吸收光谱等数据. 然后以密度泛函B3P86方法优化出的不同外电场下蒽分子基态结构为基础, 使用TDDFT方法研究了不同外电场对蒽分子前线轨道能级和激发特性的影响规律. 结果显示, 无场时蒽分子在紫外区域234.50 nm处有一个较强的吸收峰, 对应基态电子跃迁至第5激发态吸收光子波长; 在外电场作用下, 蒽分子电子由基态跃迁到激发态的各项光谱参数均有显著变化, 加场后蒽分子的吸收光谱发生了红移, 由紫外波段移向了紫外–可见光波段, 与实验值相符合. 分子前线轨道的计算结果也表明蒽分子的最高占据轨道(highest occupied molecular orbital, HOMO)和最低未占据轨道(lowest unoccupied molecular orbital, LUMO)能量差值在不同电场下存在差异. 关键词： 蒽 外电场 激发特性     

LiF分子在外电场中的物理性质研究

本文采用量子力学从头算方法,运用密度泛函B3LYP方法在6-311基组水平上, 对不同外加电场(--0.15---0.15a.u.) 作用下LiF分子基态的稳定电子结构进行了计算,研究了外电场对LiF分子键长、能量、电荷分布、能级分布、能隙及红外光谱的影响规律.结果表明,随着Z方向外电场的增加,分子键长、偶极矩和能隙递增,原子电荷也递增,总能量降低, 频率及其红外强度递减, LiF基态分子势能曲线降低,离解能减小.     

外电场作用下SiO电子结构特性研究

在得到SiO分子基态稳定构型的基础上，选用B3P86/6-311++g(d，p)方法优化得到了不同外电场(-0.03—0.03a.u.)下SiO分子基态的稳定电子结构，研究了外电场对SiO分子基态键长、能量、电荷分布、能级分布，能隙及红外光谱的影响规律.结果表明，分子结构与电场呈现强烈的依赖关系，且对电场的方向依赖呈现出不对称性.同时在正向外电场逐渐增大的过程中，SiO分子能隙始终处于减小趋势，占据轨道的电子易于激发至空轨道，因而为研究材料的电致发光机理奠定了一定的理论基础.     

Polaron effect on the optical rectification in spherical quantum dots with electric field

The polaron effect on the optical rectification in spherical quantum dots with a shallow hydrogenic impurity in the presence of electric field is theoretically investigated by taking into account the interactions of the electrons with both confined and surface optical phonons. Besides, the interaction between impurity and phonons is also considered. Numerical calculations are presented for typical Zn_(1-x)Cd_xSe/ZnSe material. It is found that the polaronic effect or electric field leads to the redshifted resonant peaks of the optical rectification coefficients. It is also found that the peak values of the optical rectification coefficients with the polaronic effect are larger than without the polaronic effect, especially for smaller Cd concentrations or stronger electric field.     

Influence of a lateral electric field on the optical properties of InAs quantum dots

We have performed single dot photoluminescence and time-resolved ensemble photoluminescence measurements on InAs quantum dots embedded in a lateral in-plane p–i–n or n–i–n device, respectively, which makes the application of lateral electric fields, i.e. field direction perpendicular to the growth direction, feasible. Time-resolved measurements show an increase in the radiative lifetime of up to 30% with increasing field. We attribute this to the reduced overlap between the electron and hole wave functions. Single dot spectroscopy revealed a small red-shift of the emission energies of maximum 0.5 meV. This shift can be explained by the quantum confined Stark effect taking into account that the red-shift due to the band-tilting is partly compensated by a decrease in exciton binding energy.     

外电场作用下L1OH分子的特性研究

采用密度泛函B3LYP方法,在6-311G(d,p)基组水平上优化了不同外电场下L1OH分子的基态稳定构型、电偶极矩和分子的总能量,并且分析了L1OH分子的HOMO-2到LUMO+2轨道的能量变化,然后利用杂化CIS方法在6-311G(d,p)的基组下计算了外电场L1OH分子的前9个激发态的激发能、波长和振子强度,结果表明:在没有外电场时,L1OH分子的激发态都能够激发;在有外电场的作用下,总能量随外电场的增加而逐渐减少,偶极矩随外电场的增加而不断增加,前线轨道能量随外电场的增加不断减少,轨道分布受外电场的影响很大;外电场对L1OH分子的激发波长也产生了一定影响.     

Spatially nonlocal effects on optical absorption properties in coupled quantum wells with an applied electric field

Based on the microscopic nonlocal optical response theory, the intersubband optical absorption properties in AlGa As/Ga As couple quantum wells（CQWs） are investigated for p-polarized states. The numerical results show that spatial nonlocality of optical responses can induce a radiation shift on optical absorption spectra due to nonlocal effects. The dependence of the radiation shift on the CQW structure and the applied electric field is clarified. It is also demonstrated that the maximal radiation shift and the least optical absorbance can be obtained by adopting an appropriate CQW structure and a suitable applied electric field. This work may provide some methods of designing the nanomaterials with controllable nonlocality and observing the spatial nonlocal effects in experiment.     

Simultaneous effects of spin-orbit interaction and external electric field on the linear and nonlinear optical properties of a cubic quantum dot

In this article simultaneous effects of external electric field and spin-orbit interaction on the linear and the nonlinear optical properties of a cubic quantum dot are studied. Based on the non- degenerate perturbation method, energy eigenvalues and eigenfunctions of the system under the influence of spin-orbit interaction are calculated. Furthermore, the linear and the nonlinear optical absorption coefficients and refractive index changes are obtained using the compact density matrix approach and iterative method. Our results show that, due to the spin-orbit interaction, resonant peak values of the optical absorption coefficients and refractive index changes decrease and occur at lower values of the incident photon energy. The variation of these optical parameters depend on the spin-orbit interaction strength, dot dimensions and external electric field.     

External electric field effect on the optical rectification coefficient of an exciton in a spherical parabolic quantum dot

External electric field effects on the optical rectification coefficient of an exciton confined in a spherical parabolic quantum dot are theoretically investigated. To this end, energy eigenvalues and eigenfunctions of the system are calculated, using the direct matrix diagonalization method. The compact-density matrix approach and an iterative method are used to find the optical rectification coefficient of a typical GaAs parabolic quantum dot. The results show that the optical rectification coefficient strongly depends on the confinement frequency and the magnitude of the electric field. Moreover, the peak value of this optical quantity is shifted to the aspect of high energy when the influence of the electric field is considered.     

外电场对直接带隙Ge量子阱中的光学性质的影响

在有效质量近似下,考虑到外电场的影响,详细研究了直接带隙Ge/GeSi量子阱中带间光跃迁吸收系数和阈值能量随量子阱阱宽,外电场强度的变化情况。结果表明：随着外电场的增强,带间光跃迁吸收强度会逐渐减弱,阈值能量减小,吸收曲线向低能方向移动,出现了红移现象。此外,当量子阱比较大时,外电场对量子阱中带间光跃迁阈值能量的影响更加明显。     

Properties of a Si2N molecule under an external electric field

In the present work,we adopt the ccsd/6-31g（d） method to optimize the ground state structure and calculate the vibrational frequency of the Si2N molecule.The calculated frequencies accord satisfactorily with the experimental values,which helps confirm the ground state structure of the molecule.In order to find how the external electric field affects the Si2N molecule,we use the density functional method B3P86/6-31g（d） to optimize the ground state structure and the time-dependent density functional theory TDDFT/6-31g（d） to study the absorption spectra,the excitation energies,the oscillator strengths,and the dipole moments of the Si2N molecule under different external electric fields.It is found that the absorption spectra,the excitation energies,the oscillator strengths,and the dipole moments of the Si2N molecule are affected by the external electric field.One of the valuable results is that the absorption spectra of the yellow and the blue-violet light of the Si2N molecule each have a red shift under the electric field.The luminescence mechanism in the visible light region of the Si2N molecule is also investigated and compared with the experimental data.     

Optical spectroscopy of GaAsGaAlAs quantum wells under an external electric field

We have studied by means of low temperature photoluminescence (PL) and photocurrent spectroscopy the effects of an external electric field on the excitons in GaAs quantum wells confined between GaAlAs. Increasing the field causes a Stark shift of the excitons toward lower energies with a simultaneous quenching in the PL intensity. At moderate fields, we find very good agreement (better than 0.5 meV) between the light- and heavy-hole exciton energies obtained by PL and photocurrent measurements. A significant deviation in energy of the PL relative to the photocurrent is observed at high fields, manifesting the increase in the contributions of impurity-bound excitons to the PL lineshape. A detailed PL study of the Stark shift as a function of well thickness has also been performed. The results show an increasing Stark shift with increasing well thickness, amounting to 110 meV for a 230 Å-wide well at a field of 10⁵ V/cm. For very wide wells (∼ 1000 Å) the behavior of bulk GaAs is recovered: the excitons become ionized before large Stark shifts can be observed. Variational calculations have been carried out and shown to account for the experimental observations of both the Stark shift and the quenching of the PL. In this light, we will discuss the mechanisms governing the optical properties of quantum wells under an external electric field.     

The effect of an external electric field on the survival of surface-produced negative ions

Resonant charge exchange between slow atomic particles and a partially coated metal surface, in the presence of a homogeneous electric field, is considered. The survival probabilities are calculated for H^- ions, emerging from Cs-coated W and K-coated Ni(110) in fields of strengths 10^-4, 10^-5 and 0 au.     

The nonlinear optical rectification of an ellipsoidal quantum dot with impurity in the presence of an electric field

We have performed theoretical calculation of second-order nonlinear optical rectification (OR) coefficient in a typical GaAs/AlGaAs QD with ellipsoidal confinement potential in the presence of an impurity and an applied electric field. Using an appropriate coordinate transformation and the perturbation theory, we have investigated the OR coefficient as a function of incident photon energy. Calculation results show that the values of OR coefficient increase with an increase of applied electric field. However, the values decrease with increases in confinement strength and ellipticity constant. Additionally, the presence of a donor impurity shifts the OR coefficient peak positions to higher energies (blueshift), contrary to that of an acceptor impurity.     

The effect of an external DC electric field on bipolar charged aerosol agglomeration

A direct-current (DC) electric field was exerted in a bench-scale electrostatic precipitator (ESP) to induce the agglomeration of bipolar charged aerosol particles. The test aerosol particles were generated from water with an atomizer and their average diameter was 7.71 μm. A phase doppler anemometer (PDA) was used to measure the size distribution and the number concentration of the particles. Systematic experiments were conducted to investigate the agglomeration efficiency of the system. The percentage decrease in number of sub-micron sized particles was found to be about 10.7%.     

Symmetry of a molecule in an external field

It is stated that, although an external field distorts a rigid molecule, it does not destroy internal geometric symmetry of its dynamics, which is specified by a point group. As a consequence, degeneracies of stationary states connected with this group are preserved. This statement makes it possible to describe the spectrum of a molecule in an external field based only on symmetry principles, which is exemplified by the linear Zeeman effect.