黑磷-二硫化钼异质结光电流特性的研究

黑磷是一种近年来新兴的二维材料,具有可调控窄带隙及宽光吸收谱、高载流子迁移率等优异光电特性,可用于实现中红外波段高速光电探测器.但是黑磷样品在空气中的不稳定性也是制约其应用的主要因素.二硫化钼作为二维层状过渡金属硫属化物(TMDCs)中的典型代表,单层为直接带隙,双层及厚层为间接带隙,在可见光范围内有着较好的光电响应,但由于带隙范围的限制,在近红外的吸收较弱,几乎没有探测能力.基于此,本文通过构建二硫化钼在上,黑磷在下的垂直异质结构,通过硫化钼的保护作用实现了黑磷稳定性的提升,在空气环境中能够保持两个月之久;同时利用黑磷在近红外的吸收,增强了器件在近红外(940 nm)的响应.该异质结构对二维材料实现红外高性能的稳定探测有重要意义.     

双轴应变对单层CdZnTe电子特性和光学性能的影响

研究双轴应变对单层CdZnTe半导体材料电子特性与光学性能的影响,可为制备光学性能优异的CdZnTe器件提供理论支持。本文采用Material Studio软件构建单层CdZnTe模型,并在其(100)和(010)方向上施加应变。基于密度泛函理论的第一性原理模拟计算了单层双轴应变对单层CdZnTe带隙、载流子有效质量、迁移率和介电常数等性能的影响。结果表明,拉伸和压缩应变均能减小单层CdZnTe的带隙,且双轴应变可有效调控单层CdZnTe的载流子有效质量、迁移率和介电常数。与拉伸应变相比,相同大小的压缩应变对单层CdZnTe性能的调控更加明显。随施加双轴压缩应变的增大,单层CdZnTe的带隙值逐渐减小,CdZnTe半导体吸收光的波长范围得到提高,单层CdZnTe的载流子有效质量、迁移率总体呈下降趋势,介电常数实部逐渐下降,虚部逐渐上升,意味着单层CdZnTe的金属性增强,光学性能提高。     

多孔BiFeO3薄膜的光伏效应研究

采用溶胶-凝胶法,在不同退火温度下在FTO/玻璃衬底上制备了多孔 BiFeO3薄膜并对薄膜的光伏特性进行了研究.结果表明,在450 ～600℃退火的薄膜,均呈高度(100)择优取向;所有薄膜均为多孔薄膜,450℃、500℃、550℃和600℃退火的薄膜的孔径大小分别为2 μm,2μm,6 μm和lμm.孔隙的出现与加入乙醇胺的量直接相关,同时能够增强对光的吸收.450℃、500℃、550℃和600℃退火的薄膜的光学带隙分别为2.31 eV,2.50 eV,2.51 eV,和2.62 eV,所有光学带隙显著低于通常报道的结果.450℃与500℃退火的BiFeO3薄膜具有较强的光电导效应,而600℃退火的BiFeO3薄膜具有较强的体光伏效应.BiFeO3薄膜中的体光伏效应来自铁电极化产生的内建电场.     

射频功率对ITZO薄膜结构、形貌及光电特性的影响

在室温下采用射频磁控溅射方法在玻璃衬底上制备了200 nm厚的铟锡锌氧化物(ITZO)薄膜,研究了不同功率下薄膜结构、形貌、光学和电学性能的变化规律.结果表明,ITZO薄膜为非晶薄膜并且有着良好的光电特性,其平均光学透过率超过了84;,载流子霍尔迁移率高达24 em2·V-1·s-1.随着射频功率从50 W上升到100 W,薄膜的光学带隙从3.68 eV逐渐增加到3.76 eV.研究发现,薄膜的电学性能强烈依赖于射频功率.随着功率的增加,薄膜的电学性能呈现出先变好后变差的变化规律.当射频功率为80 W时,ITZO薄膜拥有最佳的电学性能,其电阻率为3.80×10-4Ω·cm,载流子浓度为6.45×1020 cm-3,霍尔迁移率为24.14 cm2·V-1· s-1.     

掺P石墨烯结构和电子性质的第一性原理研究

基于密度泛函理论第一性原理,在广义梯度近似下,本文研究本征石墨烯和掺杂不同浓度P的石墨烯结构和电子性质并发现本征石墨烯禁带宽度为零;对于P∶C掺杂比分别为1∶17、1∶7、1∶1的石墨烯,其P-C键长由0.142nm的C-C键分别增大为0.1629 nm、0.1625 nm、0.1751 nm,其对应带隙分别由零带隙变为0.28 eV、0.44 eV、1.21eV:费米能级逐渐下降.分析分波态密度后发现,在掺P石墨烯中主要为P原子的3p态电子影响其总态密度.     

Y掺杂WS2二维材料的第一性原理研究

WS₂由于其优异的物理和光电性质引起了广泛关注。本研究基于第一性原理计算方法,探索了本征单层WS₂及不同浓度W原子替位钇(Y)掺杂WS₂的电子结构和光学特性。结果表明本征单层WS₂为带隙1.814 eV的直接带隙半导体。进行4%浓度(原子数分数)的Y原子掺杂后,带隙减小为1.508 eV,依旧保持着直接带隙的特性,随着Y掺杂浓度的不断增大,掺杂WS₂带隙进一步减小,当浓度达到25%时,能带结构转变为0.658 eV的间接带隙,WS₂表现出磁性。适量浓度的掺杂可以提高材料的导电性能,且掺杂浓度增大时,体系依旧保持着透明性并且在红外光和可见光区对光子的吸收能力、材料的介电性能都有着显著提高。本文为WS₂二维材料相关光电器件的研究提供了理论依据。     

应变对Mo2C(001)表面电子结构及光学性质的影响

采用第一性原理方法研究应变对Mo₂C(001)表面电子结构及光学性质的影响。研究表明,在应变作用下Mo₂C(001)表面均为间接带隙半导体,带隙随着压应变和拉应变的增加而减小。当应变为-20%时,Mo₂C(001)表面由间接带隙半导体转变为金属性质。当应变为-20%、-15%、-10%、-5%、0%、5%、10%、15%、20%时,其带隙分别为0 eV、0.162 eV、0.376 eV、0.574 eV、0.696 eV、0.708 eV、0.604 eV、0.437 eV、0.309 eV。带隙变化的原因主要是Mo 4p、4d、5s态电子和C 3p态电子对应变敏感,在应变作用下受激发,活性增强导致价带顶在布里渊区G、A、L、M点之间变化,导带底在K、H点之间变化;当应变由-15%逐渐变化到20%时,吸收谱的第一峰逐渐减弱,并且第一峰对应的光电子能量减小,吸收带边向低能方向移动,表明光吸收随着压应变增大而增加,吸收带边随着拉应变增加向低能方向移动。其他光学性质表现出类似的变化规律,光学性质计算结果表明应变能够有效调节光吸收特性,增强光学利用率,研究结果为Mo₂C(001)作为新型光电子材料的应用提供理论支撑。     

硅薄膜晶化机制的光学分析

采用拉曼光谱和分光光度计等测试手段,对快速光热过程(RTP)和常规炉过程(CFP)退火后的硅薄膜结构性能和光学性能进行了研究。用Avrami-Mehl-Johnson和Monte Carlo晶体生长模型和黑体辐射理论分析得出,RTP法退火温度低、速度快的原因,是RTP中不仅存在“光量子效应”,而且还存在“光热相长效应”。由光学带隙的计算得知,RTP退火法可使带隙约为1.7eV的非晶硅薄膜变为带隙约为1.28eV的微晶硅薄膜,说明RTP退火达到了较好的结晶效果。     

γ-Bi2Sn2O7的水热合成及其可见光区光电响应研究

本文采用水热法制备了γ-Bi2Sn2O7并研究了其在可见光区的光电响应.Bi2Sn2O7的晶体结构和光电响应特性分别用X射线衍射和表面光电压谱进行表征.研究结果表明,合成的Bi2Sn2O7呈现γ相立方结构,通过吸收光谱估算光学带隙为2.67eV,比α-Bi2O3(2.85eV)的光学带隙小.Bi2Sn2O7的光电响应相对于α-Bi2O3在可见光区展现出一定的优势,同时对外加电压有很强的响应.     

BiFeO3及Bi2FeCrO6的电子结构和光学特性

采用第一性原理方法计算了铁酸铋及掺铬铁酸铋的电子结构和光学特性等.计算结果表明BiFeO3及Bi2FeCrO6是间接带隙材料,所得到的BiFeO3 和Bi2FeCrO6的带隙Eg = 2.5 eV和Eg=1.7 eV,并讨论了Cr的掺入对能态密度、复介电函数,光学特性参数和Mulliken电荷分布的影响,所得结果对BiFeO3材料掺杂改性的研究具有参考价值.     

Modelling of mechanism of agglomeration of KCl crystallization

The article presents an analysis into agglomeration during KCl vacuum crystallization. The theoretical and experimental investigations into the mechanism of agglomeration during mass crystallization result in an extension of the growth phenomena within the known model equations. The basis for this is essentially constituted by the collision model concepts of the theory of floculation in disperse systems. The parameters derived from the microprocess analysis (energy dissipation, content of solids, growth rate of individual grains) lead to model equations which are confirmed by laboratory and test trials.     

Relationship of Morphological Types of Dynamic Forms of Crystals

Crystallography Reports - The relationship of morphological spectra (sets of data on the morphological types of real polyhedral crystals and their probabilities under current physicochemical...     

Velocities of Disappearance and Lifetime of Faces of Growing Crystals

The formulae for absolute R_disap and relative R velocities of disappearance and lifetime τ of faces of growing crystals have been derived for stationary growth. It was shown that the quantities are determined by the relative growth velocity R_A/R_critA of the vanishing face A with respect to the critical growth velocity R_critA and by the geometry of a crystal expressed by the trigonometric functions of interfacial angles β and γ formed between face A and the adjacent faces. R increases and τ decreases with the increase in R_A/R_critA to certain limiting values. The calculations have been verified and illustrated by the experimental results for triclinic potassium bichromate (KBC) crystals. Results enable ones to predict values of velocities of disappearance and lifetimes of undesirable, supplementary faces of any real crystal.     

Development of Pauling's concepts of geometric characteristics of atoms

The evolution of the geometric characteristics introduced by Pauling and their dependence on the specific features of the structure and chemical bonds have been considered. The values of the covalent and van der Waals radii are given as well as their relationships and mutual transitions.     

Dependence of the parameters of equations of viscous flow on chemical composition of silicate melts

The temperature dependence of viscosity of silicate melts is discussed in the framework of the Avramov–Milchev (AM) equation. The composition is described by means of two parameters: the molar fraction, x, and the “lubricant fraction”, l. The molar fraction is the sum of the molar parts x_i of all oxides dissolved in SiO₂, the molar fraction of the latter being 1 ? x. It is shown that, with sufficient precision, two of the parameters of the AM equation can be presented as unique functions of the molar fraction. On the other hand, x is not sufficient to determine properly the reference temperature T_r , at which viscosity is η_r = 10¹³ [dPa.s]. Therefore, additional parameter, “lubricant fraction” l, is introduced. For each of the components, l_i is a product of molar part x_i and a specific dimensionless coefficient 0 ≤ k_i ≤ 1 accounting for the specific contribution of this component to the increased mobility of the system. It is demonstrated that, for l > 0, the reference temperature is related to the “lubricant fraction” l through the reference temperature T_r,SiO2 of pure SiO₂.     

Comparative analysis of two methods of calculation of the orientation of domain walls in ferroelastics

Two types of domain-wall equations are analyzed: the equations derived by the Sapriel method and the equations obtained by interface matching of the thermal-expansion tensor. It is shown that, for W-type domain walls, these methods yield the same equations. For W′-type domain walls, the equations obtained by different methods coincide for proper ferroelastics and differ for improper ferroelastics.     

A review of measurement of thermophysical properties of silicon melt

Measurements of thermophysical properties of Si melt and supplementary study of X-ray scattering/diffraction by the authors' group were reviewed. The values obtained differed variously from those of literature. Density was 2–3% larger, surface tension 20–30% smaller, viscosity up to 40% larger, electrical conductivity 8% smaller, spectral emissivity more or less in good agreement with literature values, and thermal diffusivity a few percent larger. An anomalous density jump was found near the melting point. Surface tension and viscosity also showed anomaly. A strange time-dependent change of density was observed over 3 h after melting. X-ray analyses suggested a slight change in local atom ordering, but showed no sign of cluster formation. An addition of 0.1 at% gallium caused the density jump to disappear, while that of boron caused no change. An EXAFS study of the former melt indicated a strong interaction between Ga and Si atoms as if molecules of GaSi₃ existed. The implications of the measured properties are a possibility of soft-turbulence in an Si melt in a relatively large crucible, a more complicated manner of intake of oxygen depleted molten Si from the free surface region to underneath the growing crystal, and a relaxation of the melt after melting arising from trapped gas species.     

Generation of crystal structures of heteromolecular compounds by the method of discrete modeling of packings

Within the method of discrete modeling of packings, an algorithm of generation of possible crystal structures of heteromolecular compounds containing two or three molecules in the primitive unit cell, one of which has an arbitrary shape and the other (two others) has a shape close to spherical, is proposed. On the basis of this algorithm, a software package for personal computers is developed. This package has been approved for a number of compounds, investigated previously by X-ray diffraction analysis. The results of generation of structures of five compounds—four organic salts (with one or two spherical anions) and one solvate—are represented.