Visible Emission from a Dense Biexciton Gas in SiGe/Si Quantum Wells under External Anisotropic Strain

The effect of external anisotropic strain on the infrared and visible luminescence spectra of SiGe/Si quantum well heterostructures at liquid helium temperatures is investigated for the first time. It is shown that, at a temperature of T = 5 K, the stretching of the SiGe layer along the [100] direction leads to an increase in the relative intensity of the visible luminescence by a factor of 7/3 ? 2.3. This effect is absent when the sample is stretched along the [110] direction. These observations are explained by considering “bright” and “dark” biexciton states involved in multiparticle recombination. At a temperature of 2 K, the relative intensity of the visible luminescence increases upon stretching by a factor of 3.4–3.9, which may indicate either the splitting of the ground states of biexcitons with different electron configurations or the deviation of their distribution function from the Boltzmann law.     

Strain engineering for ZnO nanowires: First-principle calculations

We employ density-functional theory to investigate the strain engineering for infinitely long [0001] ZnO nanowires with rectangular cross sections. The structural and electronic properties of ZnO nanowires with uniaxial, lateral and shear strain are systemically calculated. The results show that the band-gaps of ZnONWs will decrease (increase) with increasing (decreasing) tensile (compressive) uniaxial strain. The tensile (compressive) lateral strain on {10 1̅0} surfaces will improve (reduce) the band-gaps for ZnONW with clearly nonlinear characteristic, while the change trend of band-gaps for ZnONW with lateral strain on {1 2̅10} surfaces is basically opposite. When we enhance shear strain on ZnONWs, the band-gaps are reduced. The increasing shear strain along [10 1̅0] direction will sharply reduce the band-gap and the curve is nonlinear, while the band-gap decreases nearly linearly with the increase of shear strain along [1 2̅10] direction.     

On mechanical stability of molybdenum

Investigations of the strength properties of materials under different loading conditions are of practical importance in many engineering applications. The knowledge of elastic moduli as a function of strain is required for determination of strength properties. In the present work, we have determined the elastic moduli of molybdenum through first principles study of the energy changes under three different loading conditions namely ‘uni-axial tensile deformation’ along [0 0 1] direction, ‘uni-axial tensile loading’ along [0 0 1] direction and ‘hydrostatic tensile loading’. The stability conditions for the system are expressed in terms of the elastic moduli and analyzed along the deformation paths corresponding to these three loading modes. The theoretical spall strength (σ_S), tensile strength (σ_T) along [0 0 1] direction and hydrostatic tensile strength (σ_H), are evaluated as a stress at the first onset of the instability for three loading conditions, respectively. The calculated equilibrium volume and elastic moduli are compared with that reported from experimental and other theoretical works.     

高质量ZnO微米棒的制备及其光学性质

利用水热法制备ZnO微米棒。醋酸镁[Mg(CH3COO)2.4H2O]、醋酸锌[Zn(CH3COO)2.2H2O]和六次甲基四胺(C6H12N4)以一定比例配置成反应溶液,把反应溶液加热到90℃,反应时间为24h,能够在硅衬底上生长高质量的ZnO微米棒。用扫描电镜(SEM)和X射线衍射仪对ZnO微米棒的晶体结构和表面形貌进行了分析,结果表明,样品为细长条棒状结构,呈现六方纤锌矿结构,长径比可达10∶1,并且在[002]方向择优生长。在样品中并未发现镁离子,它有可能扮演着催化剂的角色。对ZnO微米棒的光致发光性能进行测量,由PL光谱分析可知,样品在384nm处有一个紫外发光峰,半峰全宽为13nm,紫外发光峰强度比可见发光峰强度大的多,样品的质量较好。     

Magnetostriction relative to pretransition in Ni50.5Mn24.5Ga25 single crystal

The strain behaviors as well as the structural and magnetic changes relative to the pretransition in the Ni_50.5Mn_24.5Ga₂₅ single crystals have been characterized by various methods, such as pretransition strain, magnetostriction, magnetization measurements, and TEM observations. A large magnetostriction up to 505 ppm measured in the [001] direction of the sample is obtained at the pretransition temperature with only a low magnetic field of about 1 kOe applied along the [010] direction. We found that not only the pretransition strain pronounces a more large change, but also the magnetostriction at a certain temperature exhibits a more large magnitude for field applied along the [010] direction than with field along the [001] direction. It is concluded that the magnetoelastic interaction is responsible for the premartensitic transition, and the magnetoelastic interaction in the [010] direction is stronger than that in the [001] direction.     

Fabrication of ZnO nanostructures of various dimensions using patterned substrates

ZnO nanostructures were grown on silicon, porous silicon, ZnO/Si and AlN/Si substrates by low-temperature aqueous synthesis method. The shape of nanostructures greatly depends on the underlying surface. Scattered ZnO nanorods were observed on silicon substrate, whereas aligned ZnO nanowires were obtained by introducing sputtered ZnO film as a seed layer. Furthermore, both the combination of nanorods and the bunch of nanowires were found on porous silicon substrates, whereas platelet-like morphology was observed on AlN/Si substrates. XRD patterns suggest the crystalline nature of aqueous-grown ZnO nanostructures and high-resolution transmission electron microscopy images confirm the single-crystalline growth of the ZnO nanorods along [0 0 1] direction. Room-temperature photoluminescence characterization clearly shows a band-edge luminescence along with a visible luminescence in the yellow spectral range.     

Interplay between external strain and oxygen vacancies on a rutile TiO2(110) Surface

Comprehensive first-principle calculations on strained rutile TiO2(110) indicate that the formation energy of different types of oxygen vacancies depends on the external strain. For the unstrained state, the energetically favorable oxygen vacancy (EFOV) appears on the bridging site of the first layer; when 3% tensile strain along [11[over ]0] is applied, EFOV moves to the in-plane site, while 2% compressive strain along either [001] or [11[over ]0] shifts EFOV to the subbridging site. We therefore suggest that the distribution of oxygen vacancies can be engineered by external strain, which may help to improve the applications of a TiO2 surface where oxygen vacancy plays an important role.     

Anisotropic transport properties of charge-ordered La_(5/8-y)Pr_yCa_(3/8)MnO_3(y= 0.43) film

The anisotropic resistances along [001] and [1-10] axes are investigated for an La5/8-yPryCa3/8MnO3(y = 0.43)(LPCMO) film grown on(110)-oriented La AlO3 substrate. It is found that the charge order(CO) transition is much stronger and the resistance is larger along the [001] direction than that along the [1-10] direction. Special attention has been paid to the different effects of a magnetic field on the resistances of the two axes. The resistance is more susceptible to the magnetic field along the [001] direction compared with that along the [1-10] direction. Our results demonstrate that the anisotropic transport properties can be ascribed to the intrinsic anisotropic strain field in the film, which changes the shape of metallic domains for the phase separation manganite film. We also provide a feasible method to rule out the Joule heat effect from the electric current effect. This could be useful for future construction and application of materials and devices.     

Effect of sputtered films on morphology of vertical aligned ZnO nanowires

Vertical aligned ZnO nanowires were grown by MOCVD technique on silicon substrate using ZnO and AlN thin films as seed layers. The shape of nanostructures was greatly influenced by the under laying surface. Vertical nanopencils were observed on ZnO/Si, whereas the nanowires on both sapphire and AlN/Si substrate have the similar aspect ratio. XRD patterns suggest that the nanostructures have good crystallinity. High-resolution transmission electron microscopy (HRTEM) confirmed the single crystalline growth of the ZnO nanowires along [0 0 1] direction. Room-temperature photoluminescence (PL) spectra of ZnO nanowires on AlN/Si clearly show a band-edge luminescence accompanied with a visible emission. More interestingly, no visible emission for the nanopencils on ZnO/Si substrates, were observed.     

Study of theoretical tensile strength of Fe by afirst-principles computational tensile test

This paper employs a first-principles total-energy method to investigate the theoretical tensile strengths of bcc and fcc Fe systemically. It indicates that the theoretical tensile strengths are shown to be 12.4, 32.7, 27.5~GPa for bcc Fe, and 48.1, 34.6, 51.2~GPa for fcc Fe in the [001], [110] and [111] directions, respectively. For bcc Fe, the [001] direction is shown to be the weakest direction due to the occurrence of a phase transition from ferromagnetic bcc Fe to high spin ferromagnetic fcc Fe. For fcc Fe, the [110] direction is the weakest direction due to the formation of an instable saddle-point `bct structure' in the tensile process. Furthermore, it demonstrates that a magnetic instability will occur under a tensile strain of 14%, characterized by the transition of ferromagnetic bcc Fe to paramagnetic fcc Fe. The results provide a good reference to understand the intrinsic mechanical properties of Fe as a potential structural material in the nuclear fusion Tokamak.     

Phase transitions in epitaxial (-110) BiFeO3 films from first principles

The effect of misfit strain on properties of epitaxial BiFeO3 films that are grown along the pseudocubic [110] direction, rather than along the usual [001] direction, is predicted from density-functional theory. These films adopt the monoclinic Cc space group for compressive misfit strains smaller in magnitude than ?1.6% and for any investigated tensile strain. In this Cc phase, both polarization and the axis about which antiphase oxygen octahedra tilt rotate within the epitaxial plane as the strain varies. Surprisingly and unlike in (001) films, for compressive strain larger in magnitude than ?1.6%, the polarization vanishes and two orthorhombic phases of Pnma and P2(1)2(1)2(1) symmetry successively emerge via strain-induced transitions. The Pnma-to-P2(1)2(1)2(1) transition is a rare example of a so-called pure gyrotropic phase transition, and the P2(1)2(1)2(1) phase exhibits original interpenetrated arrays of ferroelectric vortices and antivortices.     

Effect of strain on stripe phases in the quantum Hall regime

Preferential orientation of the stripe phases in the quantum Hall (QH) regime has remained a puzzle since its discovery. We show experimentally and theoretically that the direction of high and low resistance of the two-dimensional (2D) hole gas in the QH regime can be controlled by an external strain. Depending on the sign of the in-plane shear strain, the Hartree-Fock energy of holes or electrons is minimized when the charge density wave (CDW) is oriented along the [110] or [110] directions. We suggest that shear strains due to internal electric fields in the growth direction are responsible for the observed orientation of CDW in pristine electron and hole samples.     

(100)Si基应变p型金属氧化物半导体[110]晶向电导率有效质量双椭球模型

利用应变技术和沟道晶向工程技术,均可有效增强Si基金属氧化物半导体器件的性能.本文提出了(100)Si p型金属氧化物半导体(PMOS)[110]晶向电导率有效质量双椭球模型,从理论上解释了Si PMOS[100]晶向沟道空穴迁移率为[110]晶向沟道空穴迁移率1.15倍的原因.基于(100)Si基应变PMOS反型层E-k关系,拓展应用该模型,首先获得了(100)Si基应变PMOS反型层价带第一子带等能图,然后给出了(100)Si基应变PMOS器件反型层[110]晶向空穴电导率有效质量模型.本文的模型方案合理可行,可为Si基应变PMOS器件的研究与设计提供有价值的参考.     

Control of magnetic anisotropy in (Ga,Mn)as by lithography-induced strain relaxation

We report control of magnetic anisotropy in epitaxial (Ga,Mn)As by anisotropic strain relaxation in patterned structures. The strain in the structures is characterized using reciprocal space mapping by x-ray techniques. The magnetic anisotropy before patterning of the layer, which shows biaxial easy axes along [100] and [010], is replaced by a hard axis in the direction of large elastic strain relaxation and a uniaxial easy axis in the direction where pseudomorphic conditions are retained.     

Anisotropic Migration of Defects under Strain Effect in BCC Iron

The basic properties of defects(self-interstitial and vacancy) in BCC iron under uniaxial tensile strain are investigated with atomic simulation methods. The formation and migration energies of them show different dependences on the directions of uniaxial tensile strain in two different computation boxes. In box-1, the uniaxial tensile strain along the100direction influences the formation and migration energies of the110dumbbell but slightly affects the migration energy of a single vacancy. In box-2, the uniaxial tensile strain along the 111 direction influences the formation and migration energies of both vacancy and interstitials. Especially, a 110 dumbbell has a lower migration energy when its migration direction is the same or close to the strain direction, while along these directions, a vacancy has a higher migration energy. All these results indicate that the uniaxial tensile strain can result in the anisotropic formation and migration energies of simple defects in materials.     

Linear polarization of radiation from ZnCdSe/ZnSe quantum wells induced by the anisotropic profile of interfaces

The low-temperature spectra of the exciton luminescence of the ZnCdSe/ZnSe quantum well grown in the [100] direction have been analyzed. It has been found that the observed radiation is linearly polarized in the well plane along either the [011] axis or the orthogonal $[0\bar 11]$ axis depending on the energy of exciting light. Polarization along the [011] axis is associated with the anisotropy of the geometric profiles of interfaces and corresponds to the polarization of excitons localized in the terraces elongated along the [011] axis, which are regions corresponding to an increase in the well thickness by a depth of one or several monolayers. The terraces appear due to the existence of growth steps on the interfaces. Anisotropy in the distribution of growth steps, i.e., a longer length of the steps along the [011] axis, is also responsible for the appearance of polarization along the $[0\bar 11]$ axis. Such a polarization appears due to the found specific channel of anisotropic exciton absorption. As a result of such absorption, free excitons with large wave vectors are excited. The excitation of excitons by light is indirect, because it involves additional processes of the elastic scattering of excitons on the interface growth steps. Prevailing scattering on an ensemble of longer growth steps (along the [011] axis) leads to the alignment of the wave vectors of excited excitons. A difference between the absorption probabilities for the polarizations of excitation along the [011] and $[0\bar 11]$ axes is caused by a difference between the probabilities of scattering on steps for excitons whose dipole moments and, correspondingly, the axes of the P-type wave functions for the holes involved in the process are oriented along and across the direction of the alignment of wave vectors of excitons.     

金红石TiO_2中本征缺陷扩散性质的第一性原理计算

基于密度泛函理论的爬坡弹性带方法,对金红石相二氧化钛晶体中钛间隙、钛空位、氧间隙、氧空位4种本征缺陷的扩散特征进行了研究.对比4种本征缺陷在晶格内部沿不同扩散路径的过渡态势垒后发现,缺陷扩散过程呈现出明显的各向异性.其中,钛间隙和氧间隙沿[001]方向具有最小的扩散势垒路径,激活能分别为0.505 eV和0.859 eV;氧空位和钛空位的势垒最小的扩散路径分别沿[110]方向和[111]方向,激活能分别为0.735 eV和2.375 eV.     

量子局域效应和应力对GaSb纳米线电子结构影响的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法, 研究了不同晶体结构和尺寸的GaSb纳米线能带结构特性和载流子的有效质量, 以及单轴应力对GaSb纳米线能带结构的调控. 研究结果表明: 闪锌矿结构[111]方向和纤锌矿结构[0001]方向的小尺寸GaSb纳米线均出现间接带隙的能带结构, 并可通过单轴应力来实现纳米线能带结构由间接带隙到直接带隙的转变, 其中, 闪锌矿结构[111]方向GaSb纳米线仅在受到单轴拉伸应力时才发生能带由间接带隙到直接带隙的转变, 而纤锌矿结构[0001]方向GaSb纳米线无论受单轴拉伸还是压缩应力的作用均可实现能带由间接带隙到直接带隙的转变; [111]和[0001]方向GaSb纳米线的带隙和载流子有效质量与纳米线直径呈非线性关系, 并随纳米线直径的减小而增大; 同一方向和尺寸的GaSb纳米线, 其空穴有效质量要小于电子有效质量, 这表明小尺寸GaSb纳米线有利于空穴载流子输运.     

Response of fcc metals and L12 and D022 type trialuminides to uniaxial loading along [100] and [001]: ab initio DFT calculations

Ab initio density-functional calculations have been used to investigate the response of the face-centred cubic (fcc) metals Al and Cu, and of the L1₂- and D0₂₂-type trialuminides Al₃(Sc,Ti,V) to uniaxial loading along the [100] and [001] directions. The results obtained under uniaxial strains are compared to the response to biaxial (epitaxial) strains. The ideal tensile and compressive strengths and their limitation by shear instabilities along these deformation paths have been calculated. Although the response of both pure fcc metals could be expected to be very similar, our results show a fundamental difference: whereas for Cu a special invariant state with C ₂₂?=?C ₂₃, leading to a bifurcation from the tetragonal to an orthorhombic deformation path, is reached at a strain of 10%, for Al this state is reached only at a strain of 33% close to the critical strain defining the ideal tensile strength. The reaction of the L1₂-type trialuminides is comparable to the response of Al; no bifurcation to an orthorhombic deformation path is predicted. The response of the D0₂₂-type trialuminides is different from that of the L1₂-type phases because of the difference in the stacking of the atomic planes along the [001] direction. For D0₂₂-type trialuminides, the uniaxial compression along this direction or epitaxial tension in the (001) plane leads to the formation of a stress-free D0₃ structure, in complete analogy to the fcc???bcc transformations observed for the pure metals. Under uniaxial [100] loading the guiding symmetry along the deformation path is orthorhombic and leads to the formation of special structures under both tension and compression parts, which are related to the D0₃ structure in the same way as the parent D0₂₂-lattice is related to the L1₂ structure.     

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.