A theoretical study on tuning band gaps of monolayer and bilayer SnS2 and SnSe2 under external stimuli

Based on density functional theory, we systematically study the mechanical and electronic properties of monolayer and bilayer SnS₂ and SnSe₂. The electronic properties of these layers can be significantly tuned by applying in-plane strains and electric fields perpendicular to the sheets. The band gaps of monolayer SnS₂ and SnSe₂ slightly increase with the in-plane tensile strains, and they start to decrease after critical strains (5% for monolayer SnS₂ and 7% for monolayer SnSe₂). The band gaps of bilayer SnS₂ and SnSe₂ have a similar tendency to the monolayers with smaller critical strains (1% for bilayer SnS₂ and 2% for bilayer SnSe₂), which enables a semiconductor-to-metal transition at 10% strain for bilayer SnSe₂. We also find that an external electric field perpendicular to bilayer SnS₂ and SnSe₂ modulates their electronic band gaps. Semiconductor-to-metal transitions are achieved at the electric fields of 0.27 V/Å for bilayer SnS₂ and 0.13 V/Å for bilayer SnSe₂.     

基于二维材料WX_2构建的范德华异质结的结构和性质及应变效应的理论研究

二维材料过渡金属硫属化物(TMDs),因其优越的物理化学特性及其在光电子器件、光催化等领域的潜在应用价值,得到了人们的广泛关注。基于TMDs材料可以构建具有不同性能的范德华(vdW)异质结,但构建的异质结由于其固有的能带带隙大小限制了其在全光谱上的响应,因而对其能带带隙调控变得十分重要。本文基于第一性原理方法系统地研究了WX_2 (X=S, Se, Te)从单层到体相的结构和性质,以及由此组装的vdW异质结构WS_2/WSe_2、WS_2/WTe_2和WSe_2/WTe_2的结构和性质以及应力应变对异质结构的能带带隙的影响。结果表明:结合HSE06泛函和自旋轨道耦合(SOC)效应的计算方案可以精确描述WX_2体系;异质结构WS_2/WSe_2,WS_2/WTe_2和WSe_2/WTe_2呈现type-II能带分类;在施加单轴或双轴的应力应变后,能带带隙大小发生相应改变,当晶格形变大于4%后,异质结构由半导体特性变成具有金属性。这些研究为光电子器件的设计提供了重要的指导意义。     

Use of rigid-body motion for the investigation and estimation of the measurement errors related to digital image correlation technique

The aim of this work is to investigate the sources of errors related to digital image correlation (DIC) technique applied to strain measurements. The knowledge of such information is important before the measured kinematic fields can be exploited. After recalling the principle of DIC, some sources of errors related to this technique are listed. Both numerical and experimental tests, based on rigid-body motion, are proposed. These tests are simple and easy-to-implement. They permit to quickly assess the errors related to lighting, the optical lens (distortion), the CCD sensor, the out-of-plane displacement, the speckle pattern, the grid pitch, the size of the subset and the correlation algorithm. The errors sources that cannot be uncoupled were estimated by amplifying their contribution to the global error. The obtained results permit to address a classification of the error related to the used equipment. The paper ends by some suggestions proposed in order to minimize the errors.     

Size-induced effect on nano-crystalline CoFe2O4

Cobalt ferrite (CoFe₂O₄) nano-particles have been synthesized successfully and we studied the effect of temperature on them. The particles have been annealed at different temperatures ranging from 373 to 1173 K. Significant effect on the physical parameters like crystalline phase, crystallite size, particle size, lattice strain and magnetic properties of the nano-particles has been investigated. The studies have been carried out using a powder X-ray diffractometer (XRD), a transmission electron microscope (TEM) and a vibrating sample magnetometer (VSM). A thorough study of the variation of specific surface area and particle size with annealing is presented here, with their effects on saturation magnetization.     

Strain profile reconstruction of fiber Bragg grating with gradient using chaos genetic algorithm and modified transfer matrix formulation

In this paper, a new heuristic approach based on chaos genetic algorithm and modified transfer matrix method is presented to demodulate the fiber Bragg grating strain sensors. To facilitate accurate calculation of the grating reflected intensity spectrum, the modified transfer matrix approach is applied. The motivation for using the spline smooth function scheme is to provide nice approximation of strain profiles from a scattered data set and overcome the difficulty of calculating the strain gradients in local period function of the modified T-matrix formulation for the piecewise constant strain field assumption. The chaos genetic algorithm is developed to improve the performance of GA and optimize the data of control nodes of the spline smooth function, and more valuably, the reconstructed strain profile is continuous with discretionary spatial resolution. The proposed method is verified through numerical example reconstructions of Bragg grating sensor simulated strain profile cases.     

Effect of the kinematic hardening on the plastic anisotropy parameters for metallic sheets

The initial plastic anisotropy parameters are conventionally determined from the Lankford strain ratios defined by $r^{\psi }=\frac{{\epsilon }_{22}^{\mathrm{p}\psi }}{{\epsilon }_{33}^{\mathrm{p}\psi }}$ (ψ being the direction of the loading path). They are usually considered as constant parameters that are determined at a given value of the plastic strain far from the early stage of the plastic flow (i.e. equivalent plastic strain of ${\epsilon }_{\mathrm{eq}}^{\mathrm{p}}=0.2\text{\%}$) and typically at an equivalent plastic strain in between 20% and 50% of plastic strain failure (or material ductility). What prompts to question about the relevance of this determination, considering that this ratio does not remain constant, but changes with plastic strain. Accordingly, when the nonlinear evolution of the kinematic hardening is accounted for, the Lankford strain ratios are expected to evolve significantly during the plastic flow.In this work, a parametric study is performed to investigate the effect of the nonlinear kinematic hardening evolution of the Lankford strain ratios for different values of the kinematic hardening parameters. For the sake of clarity, this nonlinear kinematic hardening is formulated together with nonlinear isotropic hardening in the framework of anisotropic Hill-type (1948) yield criterion. Extension to other quadratic or non-quadratic yield criteria can be made without any difficulty. This parametric study is completed by studying the effect of these parameters on simulations of sheet metal forming by large plastic strains.     

On the identification of a high-resolution multi-linear post-necking strain hardening model

The Finite Element Model Updating (FEMU) technique is an inverse method that enables to arrive at a complete solution to the problem of diffuse necking of a thick tensile specimen. Conventionally, FEMU relies on the identification of a phenomenological strain hardening law that inherently limits the accuracy of the method due to the predefined character of the adopted strain hardening law. A high-resolution multi-linear post-necking strain hardening model enables to describe more generically the actual strain hardening behaviour. A numerical concept study is used to scrutinise the identification of such a model using FEMU. It is shown that, unlike progressive identification strategies, a global identification strategy followed by a smoothing operation based on area conservation yields sufficiently accurate results. To study the experimental feasibility, the latter strategy is used to identify the post-necking strain hardening behaviour of a thick S690QL high-strength steel. To this purpose, a notched tensile specimen was loaded up to fracture, while the elongation was measured using Digital Image Correlation (DIC). It is shown that the global identification strategy suffers from experimental noise associated with DIC and the load signal.     

Effects of strain on the optical and magnetic properties of Ce-doped ZnO

The magnetic and optical properties of Ce-doped ZnO systems have been widely demonstrated, but the effects of different strains of Ce-doped ZnO systems remain unclear. To solve these problems, this study identified the effects of biaxial strain on the electronic structure, absorption spectrum, and magnetic properties of Ce-doped ZnO systems by using a generalized gradient approximation + U (GGA + U) method with plane wave pseudopotential. Under unstrained conditions, the formation energy decreased, the system became stable, and the doping process became easy with the increase in the distances between two Ce atoms. The band gap of the systems with different strains became narrower than that of undoped ZnO without strain, and the absorption spectra showed a red shift. The band gap narrowed, and the red shift became weak with the increase of compressive strain. By contrast, the band gap widened, and the red shift became significant with the increase of tensile strain. The red shift was significant when the tensile strain was 3%. The systems with −1%, 0%, and 1% strains were ferromagnetic. For the first time, the magnetic moment of the system with −1% strain was found to be the largest, and the system showed the greatest beneficial value for diluted magnetic semiconductors. The systems with −3%, −2%, 2%, and 3% strains were non-magnetic, and they had no value for diluted magnetic semiconductors. The ferromagnetism of the system with −1% strain was mainly caused by the hybrid coupling of Ce-4f, Ce-5d, and O-2p orbits. This finding was consistent with Zener's Ruderman–Kittel–Kasuya–Yosida theory. The results can serve as a reference for the design and preparation of new diluted magnetic semiconductors and optical functional materials.     

应变调控单层氧化锌能带结构的第一性原理研究

采用基于密度泛函理论的第一性原理计算对单层ZnO薄膜能带结构的应变调控进行了研究.计算结果表明:沿着之字形方向的压缩应变和扶椅形方向的拉伸应变对薄膜带隙的调控都是线性的,而且带隙调控的范围最大;相反地,在沿着之字形方向的拉伸应变和扶椅形方向的压缩应变的调控下,带隙则呈现出非线性的变化.对于双轴应变的拉伸与压缩,带隙的变化都是非线性的.这种通过不同的应变加载方式来实现对带隙不同程度的调控,对ZnO薄膜在光学和催化等领域的应用具有重要的指导意义.     

氢化物气相外延生长的GaN膜中的应力分析

对在c面蓝宝石上用氢化物气相外延法(HVPE)生长的六方相纤锌矿结构的GaN膜中的应力进行了分析。高分辨X射线衍射(002)面和(102)面摇摆曲线扫描(半高宽数值分别为317和358角秒)表明生长的GaN膜具有较好的晶体质量。利用高分辨X射线衍射技术准确测量了制备的GaN膜的晶格常数,并计算得到GaN膜中面内双轴应变和面外双轴应变分别为3.37×10-4和-8.52×10-4,等静压应变为-7.61×10-5。拉曼光谱和激光光致发光谱测试表明HVPE-GaN外延膜具有较好的光学特性,利用拉曼光谱的E₂模式特征峰和激光光致发光谱中近带边发射峰的频移定量计算了外延膜中的面内双轴压应力和等静压应力。两种方法得到的面内双轴压应力较为相符。