AC-driven bilayer graphene: quasienergy spectrum of electrons and generation of soliton-like electromagnetic pulse

Quasienergy spectrum of electrons in biased bigraphene subjected to the linear polarized high-frequency electromagnetic radiation has been derived. Quasienergy bands of ac-driven bigraphene have been investigated. Dynamical appearing of the saddle points in band structure of biased bigraphene and energy gap modification have been predicted. Electromagnetic field equation has been written using obtained quasienergy spectrum. The solution corresponding to the soliton-like electromagnetic wave has been obtained. The conditions of soliton-like wave generation in ac-driven bigraphene have been discussed.     

Multiphoton electronic-spin generation and transmission spectroscopy in n-type GaAs

Multiphoton electronic-spin generation in semiconductors was investigated using differential transmission spectroscopy. The generation of the electronic spins in the semiconductor samples were achieved by multiphoton pumping with circularly polarized light beam and was probed by the spin-resolved transmission of the samples. The electronic spin-polarization of conduction band was estimated and was found to depend on the delay of the probe beam, temperature as well as on the multiphoton pumping energy. The temperature dependence showed a decrease of the spin-polarization with increasing temperature. The electronic spin-polarization was found to depolarize rapidly for multiphoton pumping energy larger than the energy gap of the split-off band to the conduction band. The results were compared with those obtained in one-photon pumping, which shows that an enhancement of the electronic spin-polarization was achieved in multiphoton pumping. The findings resulting from this investigation might have potential applications in opto-spintronics, where the generation of highly polarized electronic spins is required.     

Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO3

This paper calculates the structural parameters, electronic and optical properties of orthorhombic distorted perovskite-type TbMnO3 by first principles using density functional theory within the generalised gradient approximation. The calculated equilibrium lattice constants are in a reasonable agreement with theoretical and experimental data. The energy band structure, density of states and partial density of states of elements are obtained. Band structures show that TbMnO3 is an indirect band gap between the O 2p states and Mn 3d states, and the band gap is of 0.48 eV agreeing with experimental result. Furthermore, the optical properties, including the dielectric function, absorption coefficient, optical reflectivity, refractive index and energy loss spectrum are calculated and analysed, showing that the TbMnO3 is a promising dielectric material.     

掺杂对2H-MoTe2光电特性影响的第一性原理研究

MoTe₂是一种非空间反演对称性半导体,由线性偏振光照射,在无偏压条件下可以直接产生光电流,但是非常微弱.掺杂可以改变电子能带结构和降低空间反演对称性,从而有效的增强光电流.本文基于非平衡格林函数-密度泛函理论,采用第一性原理,计算了本征、Nb掺杂、Ti掺杂和W掺杂2H-MoTe₂的能带结构、透射谱和光电流.能带结构表明：Nb掺杂使半导体2H-MoTe₂能带穿越费米能级,转变为金属特性;Ti和W掺杂减小了2H-MoTe₂的带隙,能带没有穿越费米能级,依然为半导体.掺杂都降低2H-MoTe₂的反演对称对称性,从本征的D_3h转变为C_s.从而在线偏振光的照射下可以有效的提高2H-MoTe₂的光电流.同时,发现掺杂可以提高单层2H-MoTe₂在低光子能量下的消光比,如Nb和Ti掺杂单层2H-MoTe₂分别在光子能量1.1 eV和1.2 eV处取得39.48和28.48的高消光比...     

Electronic structure of Ga1−xCrxN investigated by photoemission spectroscopy

We have obtained the Cr 3d-like energy states, which located in the band gap of GaN by means of resonant photoemission spectroscopy. In the difference spectrum between the valence band photoemission spectra of non-doped GaN and that of the Ga_0.937Cr_0.063N, we observed the new energy state, in band gap, consists of Cr 3d-like and N 2p-like component by strong hybridization.     

Electrical and optical properties of parabolic semiconducting quantum wells

We investigate theoretically the optical and electrical properties of parabolic semiconducting quantum well structures. In our calculations, we assume that the confinement of the carriers is in an infinite parabolic well. We show that the carrier mobility in the plane perpendicular to the direction of confinements is directly proportional to the harmonic oscillator length λ whose value depends upon the partitioning of the band gap discontinuity between the conduction and valence bands. We have also calculated the linewidth for intra-subband resonances which should occur for electromagnetic radiation polarized in the direction of carrier confinement and show that the linewidth is inversely proportional to λ and directly proportional to the temperature when the linewidth is dominated by acoustic phonon scattering. The absorption coefficient for interband optical transitions shows equally spaced steps as a function of photon energy where the value of the spacing between adjacent steps depends upon the partitioning of the band gap discontinuity. Carrier freeze-out in the intrinsic conduction occurs due to the presence of zero point energies in the conduction and valence bands arising from the carrier confinement. These zero point energies also are found to depend upon the partitioning of the band gap discontinuities. Therefore, information about the partitioning of the energy band gap discontinuity between the conduction and valence bands can be obtained by measuring these various optical and electrical transport properties of a parabolic quantum well semiconducting structure under those conditions when the model of an infinite parabolic well approximates the real system.     

替位和间隙原子N对ZnO电子结构和光学性质的影响

本文采用密度泛函理论,深入研究了N作为替位和间隙原子对ZnO电子结构和光学性质的影响,结果表明：由于N在八面体间隙位置的形成能小所以更倾向于占据八面体间隙位置;N掺杂ZnO会形成p型半导体;N在间隙位置能够明显的缩小带隙宽度,可以有效的促进ZnO对光的吸收;在可见光区,处于间隙位置的N具有良好的光学吸收谱并且产生明显的红移,这与带隙的变化规律一致。     

A model for the band gap energy of the N-rich GaN1−xAsx (0<x≤0.07) and the As-rich GaN1−xAsx (0.95≤x≤1)

In this paper, a model for the band gap energy of the N-rich GaNAs (0<x≤0.07) and the As-rich GaNAs (0.95<x≤1) is developed. For the N-rich GaNAs, The parameters describing the variation of the CBM and the VBM in the N-rich GaNAs are obtained by fitting the experimental data. For the As-rich GaNAs, the parameters in the model are obtained by fitting the experimental data of the band gap energy. It is found that the band gap evolution of the N-rich energy is different from that of the As-rich band gap energy. The model may be used to calculate the band gap energy of other dilute group III-N–V nitrides.     

Finite size effects on the helical edge states on the Lieb lattice

For a two-dimensional Lieb lattice,that is,a line-centered square lattice,the inclusion of the intrinsic spin–orbit(ISO)coupling opens a topologically nontrivial gap,and gives rise to the quantum spin Hall(QSH) effect characterized by two pairs of gapless helical edge states within the bulk gap.Generally,due to the finite size effect in QSH systems,the edge states on the two sides of a strip of finite width can couple together to open a gap in the spectrum.In this paper,we investigate the finite size effect of helical edge states on the Lieb lattice with ISO coupling under three different kinds of boundary conditions,i.e.,the straight,bearded and asymmetry edges.The spectrum and wave function of edge modes are derived analytically for a tight-binding model on the Lieb lattice.For a strip Lieb lattice with two straight edges,the ISO coupling induces the Dirac-like bulk states to localize at the edges to become the helical edge states with the same Dirac-like spectrum.Moreover,it is found that in the case with two straight edges the gapless Dirac-like spectrum remains unchanged with decreasing the width of the strip Lieb lattice,and no gap is opened in the edge band.It is concluded that the finite size effect of QSH states is absent in the case with the straight edges.However,in the other two cases with the bearded and asymmetry edges,the energy gap induced by the finite size effect is still opened with decreasing the width of the strip.It is also proposed that the edge band dispersion can be controlled by applying an on-site potential energy on the outermost atoms.     

Electronic Raman Scattering in Graphene

Linear dispersion near the Dirac points in the band structure of graphenes can give rise to novel physical properties. We calculate the electronic contribution to the Raman spectra in graphenes, which also shows novel features. In the clean limit, the Raman spectrum in the undoped graphene is linear （with a universal slope against impurity scattering） at low energy due to the linear dispersion near the Dirae points, and it peaks at a position corresponding to the van Hove singularity in the band structure. In a doped graphene, the electronic Raman absorption is forbidden up to a vertical inter-band particle-hole gap. Beyond the gap the spectrum follows the undoped case. In the presence of impurities, absorption within the gap （in the otherwise clean case） is induced, which is identified as the intra-band contribution. The Drude-like intra-band contribution is seen to be comparable to the higher energy inter-band Raman peak. The results are discussed in connection to experiments.     

Electronic structure and optic absorption of phosphorene under strain

We studied the electronic structure and optic absorption of phosphorene (monolayer of black phosphorus) under strain. Strain was found to be a powerful tool for the band structure engineering. The in-plane strain in armchair or zigzag direction changes the effective mass components along both directions, while the vertical strain only has significant effect on the effective mass in the armchair direction. The band gap is narrowed by compressive in-plane strain and tensile vertical strain. Under certain strain configurations, the gap is closed and the energy band evolves to the semi-Dirac type: the dispersion is linear in the armchair direction and is gapless quadratic in the zigzag direction. The band-edge optic absorption is completely polarized along the armchair direction, and the polarization rate is reduced when the photon energy increases. Strain not only changes the absorption edge (the smallest photon energy for electron transition), but also the absorption polarization.     

Quasiparticle band structures and optical properties of magnesium fluoride

The quasiparticle and optical properties of magnesium fluoride (MgF(2)) are computed within the GW approximation based on many-body perturbation theory (MBPT). The many-body effects appearing in self-energy and electron-hole interactions have an important influence on the electronic and optical properties. The DFT-LDA calculation shows a 6.78 eV band gap. Two methods are employed to evaluate the self-energy within the GW approximation in the present work. The generalized plasmon pole model (GPP) provides a band gap of 12.17 eV, which agrees well with the experimental value of 12.4 eV (Thomas et al 1973 Phys. Status Solidi b 56 163). Another band gap value of 11.30 eV is obtained by using a full frequency-dependent self-energy, which is also not far from the experimental value and is much better than the result from the LDA calculation. The calculated optical spectrum within DFT is significantly different from the experiment. Although the calculated optical absorption threshold within the GW method is close to the experiment, the overall shape of the spectrum is still similar to the case of DFT. However, the overall shape of the spectrum via the Bethe-Salpeter equation (BSE) method agrees well with the experiment.     

Proposal for an efficient source of polarized photoelectrons from semiconductors

It is expected that a cesiated semiconductor such as GaAs excited with circularly polarized photons of energy close to the band gap would be a very bright and intense source of polarized electrons. Under easily attainable experimental conditions it is predicted that one could obtain a current of 10^?3–10^?4 A with an electronic polarization close to 50 per cent.     

Energy bands in stannic oxide (SnO2)

The energy band structure of stannic oxide has been calculated by a self-consistent augmented plane wave (APW) method. The calculation predicts SnO₂ to be a semiconductor with an allowed direct band gap of 3·68 eV for light polarized perpendicular to the tetragonal axis, and of 4·07 eV for parallel polarized light; these values agree well with the measured values of 3·57 and 3·93 eV. The theory also predicts indirect and direct-forbidden optical transitions which are consistent with experiment.     

Auger-spectroscopic appearance of electron correlation at the Fermi surface of graphite

It is shown that, in Auger-electron spectra of three-dimensional semimetal graphite and two-dimensional graphite (a zero band-gap semiconductor), an energy gap should be observed between the thresholds (edges) of the forward and inverse processes (threshold gap). In the one-electron approximation, this gap is zero, since the threshold for the Auger spectrum of the forward process is the minimum hole energy in the valence band, while the threshold for the spectrum of the inverse process is the minimum energy of conduction electrons. Inclusion of the electron correlation at the Fermi surface within the quantum-chemical approximation of a single open electron shell for multiplet structures of the restricted Hartree-Fock method makes it possible to determine the threshold gap as 1.5 eV for a 48-atom cyclic model of three-dimensional graphite and as 2.0 eV for a 24-atom model of two-dimensional graphite. The threshold gap does not contain the Fermi energy, in contrast to the Auger spectrum thresholds, where \(\frac{1}{2}(4.0 eV - \varepsilon _F )\) for the forward Auger spectrum (holes) and \(\frac{1}{2}( - 1.1 eV + \varepsilon _F )\) for the inverse spectrum (conduction electrons), the sum of which gives this gap. The results of calculations for the forward Auger spectra of three-dimensional graphite (including the conclusion that electron correlation of holes in the top valence bands is weak in the Auger process) are shown to agree with the experimental data.     

硅量子点的形状及其弯曲表面效应

硅量子点的弯曲表面引起系统的对称性破缺, 致使某些表面键合在能带的带隙中形成局域电子态.计算结果表明:硅量子点的表面曲率不同形成的表面键合结合能和电子态分布明显不同. 例如, Si–O–Si桥键在曲率较大的表面键合能够在带隙中形成局域能级, 而在硅量子点曲率较小的近平台表面上键合不会形成任何局域态, 但此时的键合结合能较低. 用弯曲表面效应(CS)可以解释较小硅量子点的光致荧光光谱的红移现象. CS效应揭示了纳米物理中又一奇妙的特性. 实验证实, CS效应在带隙中形成的局域能级可以激活硅量子点发光. 关键词： 硅量子点 弯曲表面效应 表面键合 局域能级     

一维光子晶体斜入射波包的带隙结构

对波包的任意傅里叶分量进行坐标变换后,利用转移矩阵法推导出波包斜入射情形下一维光子晶体的色散关系表达式,利用色散关系曲线分析得出波包斜入射的第一带隙结构,与以往平面波的第一带隙结构不同,波包的带隙宽度小于平面波的带隙宽度,并且在位置上前者带隙包含在后者内部.比较了一维光子晶体分别在波包入射与平面波入射情形下带隙位置和宽度,分析了波包中心入射角的变化以及波包的角分布范围的变化对带隙结构的影响,得到了一维光子晶体对波包斜入射的带隙结构的基本特征,确定了计算波包带隙能够近似当作平面波处理的条件.研究表明,波包的带隙结构受入射角大小和波包角分布范围的影响.入射角越小,波包入射的带隙结构越接近平面波;波包的角分布范围越小,光子晶体对波包的带隙宽度和位置越接近平面波.     

一维光子晶体斜入射波包的带隙结构

对波包的任意傅里叶分量进行坐标变换后,利用转移矩阵法推导出波包斜入射情形下一维光子晶体的色散关系表达式,利用色散关系曲线分析得出波包斜入射的第一带隙结构,与以往平面波的第一带隙结构不同,波包的带隙宽度小于平面波的带隙宽度,并且在位置上前者带隙包含在后者内部.比较了一维光子晶体分别在波包入射与平面波入射情形下带隙位置和宽度,分析了波包中心入射角的变化以及波包的角分布范围的变化对带隙结构的影响,得到了一维光子晶体对波包斜入射的带隙结构的基本特征,确定了计算波包带隙能够近似当作平面波处理的条件.研究表明,波包的带隙结构受入射角大小和波包角分布范围的影响.入射角越小,波包入射的带隙结构越接近平面波;波包的角分布范围越小,光子晶体对波包的带隙宽度和位置越接近平面波.