A first principle calculation of electronic and dielectric properties of electrically gated low-buckled mono and bilayer silicene

The structural, electronic and dielectric properties of mono and bilayer buckled silicene sheets are investigated using density functional theory. A comparison of stabilities, electronic structure and effect of external electric field are investigated for AA and AB-stacked bilayer silicene. It has been found that there are no excitations of electrons i.e. plasmons at low energies for out-of-plane polarization. While for AB-stacked bilayer silicene 1.48 eV plasmons for in-plane polarization is found, a lower value compared to 2.16 eV plasmons for monolayer silicene. Inter-band transitions and plasmons in both bilayer and monolayer silicene are found relatively at lower energies than graphene. The calculations suggest that the band gap can be opened up and varied over a wide range by applying external electric field for bilayer silicene. In infra-red region imaginary part of dielectric function for AB-stacked buckled bilayer silicene shows a broad structure peak in the range of 75–270 meV compared to a short structure peak at 70 meV for monolayer silicene and no structure peaks for AA-stacked bilayer silicene. On application of external electric field the peaks are found to be blue-shifted in infra-red region. With the help of imaginary part of dielectric function and electron energy loss function effort has been made to understand possible interband transitions in both buckled bilayer silicene and monolayer silicene.     

Ballistic transport in bilayer nano-graphite ribbons under gate and magnetic fields

This study uses the tight-binding model to examine the ballistic transport of short and infinitely long bilayer nano-graphite ribbons for different stacked structures, AA and AB, under perpendicularly applied gate and magnetic fields. In the small bias region, the conduction of the AB-stacked ribbon is better than for the AA. Under a gate field with small bias, the AB-stacked ribbon exhibits a significant current peak at the zero gate field point, similar to the graphene ribbon. On the contrary, this current peak is not found in the AA-stacked case. Under a perpendicular magnetic field with small bias, the magnetoresistance ratio in both stacked graphene ribbons are proportional to the square of the magnetic field.     

电场调控双层石墨烯纳米带的电子结构和光学性质

利用基于密度泛函理论的第一性原理方法,研究了外加电场作用下双层AA堆垛的Armchair边缘石墨烯纳米带(BAGNRs)的电子结构和光学性质. BAGNRs具有半导体特性,其带隙随带宽(宽度为4～12个碳原子)的增加而振荡性减小.当施加电场后,BAGNRs的带隙随着电场强度的增加而逐渐减小,带隙越大对电场值的变化越敏感.当电场值为0.5 V/?时,所有BAGNRs的带隙都为零. BAGNRs具有各向异性的光学性质,其介电函数在垂直极化方向为半导体特性,而在平行极化方向为金属特性.在外加电场的作用下,BAGNRs的介电函数、吸收系数、折射系数、反射系数、电子能量损失系数和光电导率,其峰值向低能量区域移动,即产生红移现象.电场增强了能带间的跃迁几率.纳米带宽度对这些光学性质参数具有不同程度的影响.研究结果解释了电场调控BAGNRs光学性质的规律和微观机理.     

SnSe分子外场下的基态性质和激发态性质

对Sn原子使用SDB-cc-pVTZ基组, Se原子采用6-311++G^**基组, 利用密度泛函中的B3LYP方法研究了电场强度为-0.04–0.04 a.u.的外电场对SnSe基态分子的几何结构、 电荷布居分布、 HOMO能级、 LUMO能级、 能隙、 费米能级、 谐振频率和红外光谱强度的影响. 继而使用含时密度泛函(TD-B3LYP) 方法研究了SnSe分子在外场下的激发特性. 结果表明, 外电场的大小和方向对SnSe分子基态的这些性质有明显影响. 在所加的电场范围内(-0.04 a.u.–0.04 a.u.), 随着正向电场的增大, 核间距先减小后增大, 在F=0.03 a .u.时取得最小值0.2317 nm; 分子电偶极矩μ近似线性地增大; E_L, E_H、 费米能级E_F和能隙E_g均减小. 随着正向电场逐渐增大, 分子总能量和谐振频率均先增大后减小; 红外谱强度则先减小后增大, 在F=0.03 a.u.时, 取得最小值 0.1138 km·mol^-1. 由基态到第1–10个单重激发态的波长均随着正向电场的增大而增大. 激发能均随着正向电场的增大而减小. 电场的引入可改变SnSe分子激发态出现的顺序并使得一些禁止的跃迁变得可能. 关键词： SnSe 外电场 能隙 激发特性     

Deformation of a ferroelectric smectic film in an electric field

Mechanisms of static deformation of a freely suspended ferroelectric smectic (C*) film in an external transverse electric field are analyzed. An equation for the shape of the film that includes the interaction of the applied field with the polarization vector and surface charges is derived in terms of the variational approach. The effect of deformation is shown to be of threshold character, which agrees with the experimental data.     

Electric-field-induced plasmon in AA-stacked bilayer graphene

The collective excitations in AA-stacked bilayer graphene for a perpendicular electric field are investigated analytically within the tight-binding model and the random-phase approximation. Such a field destroys the uniform probability distribution of the four sublattices. This drives a symmetry breaking between the intralayer and interlayer polarization intensities from the intrapair band excitations. A field-induced acoustic plasmon thus emerges in addition to the strongly field-tunable intrinsic acoustic and optical plasmons. At long wavelengths, the three modes show different dispersions and field dependence. The definite physical mechanism of the electrically inducible and tunable mode can be expected to also be present in other AA-stacked few-layer graphenes.     

Polarization dependent guiding in liquid crystal filled photonic crystal fibers

A theoretical study of nematic liquid crystal filled photonic crystal fibers (LCPCFs) is presented. Detailed investigations including the polarization dependent bandgap formation and the modal properties are given for LCPCFs, in which alignment of the molecules could be controlled by external static electric field. The polarization dependent bandgap splitting caused by the high index difference between the ordinary and the extraordinary dielectric index of nematic liquid crystals provides the possibility of single-mode single-polarization guiding. A polarization operation diagram is proposed to describe the guiding behavior of LCPCFs. The influence of rotation angle ? of the director of liquid crystals on the modal properties is investigated. It is shown that the polarization axis of the guided mode is determined by the rotation angle ?, which could be controlled by external electric field.     

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     

Transport properties of AB-stacked bilayer graphene nanoribbons in an electric field

The electronic and thermal properties of AB-stacked bilayer graphene nanoribbons subject to the influences of a transverse electric field are investigated theoretically, including their transport properties. The dispersion relations are found to exhibit a rich dependence on the interlayer interactions, the field strength, and the geometry of the layers. The interlayer coupling will modify the subband curvature, create additional band-edge states, change the subband spacing or energy gap, and separate the partial flat bands. The bandstructures will be symmetric or asymmetric about the Fermi energy for monolayer or bilayer nanoribbons, respectively. The inclusion of a transverse electric field will further alter the bandstructures and lift the degeneracy of the partial flat bands. The chemical-potential-dependent electrical and thermal conductance exhibit a stepwise increase behavior. Variations in the electronic structures with field strength will be reflected in the electrical and thermal conductance. Prominent peaks, as well as single-shoulder and multi-shoulder structures in the electrical and thermal conductance are predicted when varying the electric field strength. The features of the conductance are found to be strongly dependent on the field strength, the geometry, interlayer interactions and temperature.     

Modulating the bandgaps of graphdiyne nanoribbons by transverse electric fields

The effect of external transverse electric fields on the bandgaps of graphdiyne nanoribbons is investigated from first-principles calculations. The giant Stark effect is observed in the ribbons. When the field is applied, the valence and conduction band edge states are found to be strongly localized at low and high potential edges of the ribbon, respectively. Due to the wavefunction localization, the bandgap decreases with increasing field strength, and a semiconductor-metal transition occurs below a threshold field value. It is also shown that the bandgap decreasing rate depends linearly on the ribbon width. The tunable bandgap of a graphdiyne nanoribbon under an electric field would be helpful for practical applications.     

Equivalent image charges of a prolate spheroid under an external electric field

This paper presents the image charges for a prolate spheroid under an external electric field. The equivalent image charges can substitute the spheroid to represent the potential that the free or polarization charges, induced by the external field on the spheroid, contribute to the exterior. In order to generalize the image charges for an arbitrary external field, we apply cylindrical image charges along the interfocal line of the spheroid, and explain the determination of the charge distribution and the calculation of the potential from the images. Examples are included to demonstrate the applicability of the image charges in field calculation.     

外场下SnS分子结构及其特性

对S原子采用6-311++G**基组,Sn原子采用SDB-cc-pVTZ基组,利用密度泛函(B3P86)方法对SnS分子进行了基态结构优化,并研究了外场作用下SnS基态分子键长、能量、能级分布、电荷布居分布、谐振频率和红外谱强度的影响规律.然后利用含时密度泛函(TD-B3P86)方法研究了SnS分子在外场下的激发特性.结果表明,在所加的电场范围内(-0.04 a.u.-0.04 a.u.),随着正向电场的增大,分子键长和红外谱强度均是先减小后增大;总能E,SnS基态分子的最高已占据轨道能量EH和谐振频率均是先增大后减小;分子的最低未占空轨道能量EL和能隙Eg均随正向电场的增大而减小.随着正向电场的增大,SnS分子由基态至前9个单重激发态跃迁的波长增大,激发能则减小.     

Orbital electronic heat capacity of hydrogenated monolayer and bilayer graphene

The tight-binding Harrison model and Green's function approach have been utilized in order to investigate the contribution of hybridized orbitals in the electronic density of states(DOS) and electronic heat capacity(EHC) for four hydrogenated structures, including monolayer chair-like, table-like, bilayer AA- and finally AB-stacked graphene. After hydrogenation, monolayer graphene and bilayer graphene are behave as semiconducting systems owning a wide direct band gap and this means that all orbitals have several states around the Fermi level. The energy gap in DOS and Schottky anomaly in EHC curves of these structures are compared together illustrating the maximum and minimum band gaps are appear for monolayer chair-like and bilayer AA-stacked graphane, respectively. In spite of these, our findings show that the maximum and minimum values of Schottky anomaly appear for hydrogenated bilayer AA-stacked and monolayer table-like configurations, respectively.     

Field-induced giant static dielectric constant in nano-particle aggregates at room temperature

The analogy between magnetism and electricity was established by Maxwell in the 19th century, despite the subtle difference. While magnetic materials display paramagnetism, ferromagnetism, antiferromagnetism and diamagnetism, only paraelectricity, ferroelectricity and antiferrolelectricity have been found in dielectric materials. The missing ‘diaelectricity’ may be found if there exists a material that has a dc-polarization opposing the electric field or a negative dielectric susceptibility ?′???1, with ?′ being the real part of the relative dielectric constant. Both of these properties have been observed in nano-particle aggregates under a dc electric bias field at room temperature. A possible collective effect in the nano-particle aggregates is proposed to account for the observation. ‘Diaelectricity’ implies overscreening by polarization to the external charges. Materials with a negative static ?′ are expected to provide attraction to similar charges and unusual scattering to electromagnetic waves with possible profound implications for high temperature superconductivity and communications.     

锗硅量子阱结构带间吸收边研究

利用光电流谱的方法对锗硅量子阱结构的带间吸收边进行了研究.实验观察到了在不同的偏压和温度下,锗硅量子阱结构的带间吸收边谱线发生了有规律的变化.通过对锗硅量子阱材料的光电流谱的带间跃迁吸收边的拟合,得到了硅导带到锗价带的能带宽度分别为1.043 eV和1.050 eV.随着外加电场的增强,带边的吸收曲线向低能方向移动.通过理论计算得到了带间跃迁吸收边的漂移量与外加电场的关系,并与实验吻合较好.随着温度的降低,带间吸收边向高能方向偏移,对于这一现象给出了定性的解释,并通过拟合得到了禁带宽度随温度的变化率.     

外电场下2,2’,5,5’-四氯联苯的分子结构与电子光谱

多氯联苯(PCBs)是难降解有机污染物, 2, 2’, 5, 5’-四氯联苯(PCB52)是PCBs的一种, 研究通过对PCB52分子加外电场的方法来降解该物质. 采用密度泛函B3LYP方法在6-311+g(d)基组水平上优化并计算了不同外电场(-0.04–0.04 a.u.)作用下PCB52的基态分子结构参数、分子总能量、电偶极矩和电荷分布. 然后利用含时密度泛函方法研究了PCB52分子在外电场下的前六个激发态的波长、激发能量和振子强度的影响. 结果表明: 随着外电场的增加, 1C–21Cl和14C–20Cl键的键长增大; PCB52的两个苯环在外加电场下, 二面角增大, 分子毒性减弱; PCB52分子能隙减小, 导致分子更容易受激发而跃迁到激发态发生还原脱氯反应. 外电场的增大, 激发态的激发能在迅速减小, 吸收波长也迅速红移, 振子强度不再为零. 表明电场作用下, 分子易于激发和解离. 关键词： 2,2’,5,5’-四氯联苯 电场 基态 激发特性     

Liouville and Fokker–Planck dynamics for classical plasmas and radiation

We consider a nonequilibrium statistical system formed by many classical non‐relativistic particles of opposite electric charges (plasma) and by the classical dynamical electromagnetic (EM) field. The charges interact with one another directly through instantaneous Coulomb potentials and with the dynamical degrees of freedom of the transverse EM field. The system may also be subject to external influences of: i) either static, but spatially inhomogeneous, electric and magnetic fields (case 1)), or ii) weak distributions of electric charges and currents (case 2)). The particles and the dynamical EM field are described, for any time t > 0, by the classical phase‐space probability distribution functional (CPSPDF) f and, at the initial time (t = 0), by the initial CPSPDF f_in. The CPSPDF f and f_in, multiplied by suitable Hermite polynomials (for particles and field) and integrated over all canonical momenta, yield new moments. The Liouville equation and f_in imply a new nonequilibrium linear infinite hierarchy for the moments. In case 1), f_in describes local equilibrium but global nonequilibrium, and we propose a long‐time approximation in the hierarchy, which introduces irreversibility and relaxation towards global thermal equilibrium. In case 2), the statistical system, having been at global thermal equilibrium, without external influences, for t ≤ 0, is subject to weak external charge‐current distributions: then, new hierarchies for moments and their long‐time behaviours are discussed in outline. As examples, approximate mean‐field (Vlasov) approximations are treated for both cases 1) and 2).     

八极矩外电场作用下CH3的基态和激发态研究

采用密度泛函和含时密度泛函方法在6- 311g**基组水平上对比研究了八极矩外电场对CH3自由基的几何构型、轨道能级分布、激发能、振子强度以及电偶极矩、原子电荷数和离解能等特性的影响.结果表明,在外电场作用下甲基的激发能,偶极矩和极化率上升,离解能下降,说明较强外电场的作用有助于CH3的离解.     

Combustion of ethanol fuel droplet in vertical direct current electric field

Flame is affected by an external electric field because it contains ions and electrons related to chemical reactions. On the other hand, the movement of ions and electrons affects the external electric field due to their charge. This paper reports the combustion experiments of ethanol droplets in vertical electric field with variable distance electrodes apparatus in order to discuss the change of the external electric field due to the existence of flame. From a one-dimensional steady-state analysis, if the electric field is changed spatially, its effect on combustion behavior is aligned with V²/L³ and not V/L, where V is the applied voltage between electrodes, and L is distance between the electrodes. The droplet is burned between the two horizontal parallel electrodes. The flame deformation and the electric current are characterized by various electrode distances, and respectively, applied voltages. The vertical electric field induces a body force downwards on the flame. The flame deforms downward in the electric field because the electric body force counters the natural buoyancy. The relation between the applied voltage and electrode distance is investigated when the flame becomes vertically symmetrical and the results show that the deformation is the function of V/L^1.5. This indicates that the change in the electric field should be considered to discuss the effect of an external electric field on combustion behavior. The experimental results are rearranged using εV²/L³ where ε is electric permittivity of air because its unit is N/m³ and it considered to be the representative electric body force. Although its application is limited, qualitatively it can help to explain the experimental results of a droplet combustion. In addition, the degree of electron attachment to neutral molecules is discussed to interpret our experimental results.     

A study on photo-generated charges property in highly ordered TiO2 nanotube arrays

In this study TiO₂ nanotube arrays were fabricated by potentiostatic anodization of titanium sheet. The X-ray diffraction (XRD) pattern and field emission scanning electron microscopy (FE-SEM) image indicated the TiO₂ nanotube arrays were of pure anatase form and highly ordered. The properties of the photo-generated charges in the nanotube arrays were investigated by transient photovoltage (TPV) technique and surface photovoltage (SPV) technique based on lock-in amplifier with dc bias, in comparison with the commercial powder derived film. The separation processes of the photo-induced charges in the system of TiO₂ nanotubes on Ti have been demonstrated to be correlated with the incident light intensity, surface trapping states, and the interfacial electric field between Ti and TiO₂. The results also show that the highly ordered nanotube film could generate much stronger SPV responses under external electric field than the commercial powder derived film.