几种范德瓦耳斯铁电材料中新奇物性的研究进展

铁电材料因具有电场可调的自发极化,在各类功能器件中有着广泛的应用.受器件小型化发展趋势的影响,二维范德瓦耳斯铁电材料及其层状母体块材成为了铁电领域的重点研究对象之一.近年来,研究人员已经制备出了数种二维范德瓦耳斯铁电材料,并通过理论计算与实验结合的方法发现这些材料及其母体块材具有许多优良的、新奇的物理性质.本文主要介绍近年来几种范德瓦耳斯铁电材料的一些研究进展,包括体相范德瓦耳斯材料CuInP₂S₆的新奇物性的理论预测与实验证实,以及两类二维范德瓦耳斯铁电材料M₂X₂Y₆(M=金属, X=Si, Ge, Sn, Y=S, Se, Te), QL-M₂O₃ (M=Al, Y)及相关功能器件的理论设计,最后对范德瓦耳斯铁电材料蕴含的丰富物理内涵及其发展前景进行了简要探讨,希望能够为该领域的相关研究提供一些思路和参考.     

CuPc/MoS2范德瓦耳斯异质结荧光特性

在众多二维材料中,过渡金属硫族化合物由于其具有独特的光电特性深受广大研究者喜爱.近年来,由二维过渡金属硫族化合物材料与有机半导体结合构建的范德瓦耳斯异质结受到极大的关注.这种异质结可以利用两者的优势对光电特性等性能进行调控,为许多基础物理和功能器件的构建提供了研究思路.本文构建了酞菁铜/二硫化钼(CuPc/MoS₂)范德瓦耳斯异质结,并对其荧光特性进行了表征和分析.与单层MoS₂相比较发现,引入有机半导体CuPc后,异质结当中发生了明显的荧光淬灭现象.通过荧光分析,该现象可以用引入CuPc后异质结中负三激子与中性激子之比增加来解释.此外,通过第一性原理计算分析发现,引入CuPc会在MoS₂的禁带中引入中间带隙态,使得CuPc与MoS₂之间产生非辐射复合,这同样会导致荧光淬灭的发生.CuPc/MoS₂异质结的荧光淬灭现象可以为同类型范德瓦耳斯异质结的光电特性调控研究提供参考和思路.     

从气体吸附率看范德瓦耳斯气体模型的局限性

利用占据数方法和正则系综理论分别求出了费米气体、玻色气体和范德瓦耳斯气体的化学势,比较了这三种气体与理想气体吸附率的差异.指出:费米气体的吸附率高于理想气体,玻色气体则低于理想气体.存在一个临界温度,高于此温度,用范德瓦耳斯气体描述费米气体不如理想气体模型;低于此温度,用范德瓦耳斯气体描述玻色气体不如理想气体模型.     

GaN/VSe2范德瓦耳斯异质结电接触特性及调控效应

降低金属-半导体界面的肖特基势垒并实现欧姆接触对于研发高性能肖特基场效应管非常重要.鉴于实验上已成功制备GaN及1T-VSe₂单层,本文理论构建GaN/1T-VSe₂异质结模型,并利用基于密度泛函理论的第一性原理研究了其稳定性、肖特基势垒特性及其调控效应.计算的形成焓及淬火分子动力学模拟表明构建的异质结是稳定的.研究表明:本征异质结为p型肖特基接触,同时发现施加拉伸或压缩应变,异质结始终保持p型肖特基接触不变,没有出现欧姆接触.而施加外电场则不同,具有明显的调控效应,较高的正向电场能使异质结从肖特基接触转变为欧姆接触,较高的反向电场能导致p型肖特基接触转变为n型肖特基接触.特别是实施化学掺杂,异质结较容易实现由肖特基接触到欧姆接触的转变,例如引入B原子能使GaN/1T-VSe₂异质结实现典型的欧姆接触,而C和F原子掺杂,能使GaN/1T-VSe₂异质结实现准欧姆接触.这些研究对该异质结的实际应用提供了理论参考,特别是对于研发新型高性能纳米场效应管具有重要意义.     

准二维范德瓦耳斯磁性半导体CrSiTe3的THz光谱

准二维范德瓦耳斯磁性材料CrSiTe₃同时具有本征磁性与半导体能带结构,在光电子学和纳米自旋电子学领域中具有广泛的应用,近年来吸引了广大科研工作者的兴趣.利用超快太赫兹光谱技术,本文对准二维范德瓦耳斯铁磁半导体CrSiTe₃进行了系统的研究,包括太赫兹时域光谱,光抽运-太赫兹探测光谱及太赫兹发射光谱.实验结果表明,样品的太赫兹电导率随温度的变化表现得十分稳定,且样品ab面对太赫兹波的响应呈现为各向同性; 800nm光抽运后的光生载流子表现为一种双指数形式的弛豫变化,复光电导率可以用Drude-Smith模型很好地拟合,光载流子的弛豫过程由电子-空穴对的复合所主导;飞秒脉冲入射到样品表面后可以产生太赫兹辐射,且具有0—2THz的带宽.本文给出了CrSiTe₃在光学及太赫兹波段的光谱,为其在电子及光电子器件方面的设计和优化提供了借鉴与参考.     

钙钛矿CsPbX3(X=Cl,Br,I)与五环石墨烯范德瓦耳斯异质结的界面相互作用和光电性能的第一性原理研究

异质结工程是一种提高半导体材料光电性能的有效方法.本文构建了全无机钙钛矿CsPbX₃(X=Cl,Br,I)和二维五环石墨烯penta-graphene(PG)的新型范德瓦耳斯(vdW)异质结,利用第一性原理研究了CsPbX₃-PG异质结不同界面接触的稳定性,进而计算了稳定性较好的Pb-X接触界面异质结的电子结构和光电性能.研究结果表明,CsPbX₃-PG(X=Cl,Br,I)异质结具有II型能带排列特征,能级差距由Cl向I逐渐缩小,具有良好的光生载流子分离能力和电荷输运性质.此外,研究发现CsPbX₃-PG异质结能有效拓宽材料的光吸收谱范围,并能显著提高其光吸收能力,尤其是CsPbI₃具有最优的光吸收性能.经理论估算,CsPbX₃-PG的光电功率转换效率(PCE)可高达21%.这些结果表明,全无机金属卤化物钙钛矿CsPbX₃-PG异质结可以有效地提高半导体材料的光电性能,预期在光电转换器件中具有重要的应用潜力.     

范德瓦耳斯系数的理论计算

用原子间的长程色散力Pad啨近似计算范德瓦耳斯系数 ,结果比用半经典方法获得的值好     

As/HfS2范德瓦耳斯异质结电子光学特性及量子调控效应

两种或两种以上的单层材料堆垛成范德瓦耳斯异质结是实现理想电子及光电子器件的有效策略.本文选用As单层及HfS₂单层,采用6种堆垛方式构建As/HfS₂异质结,并选取最稳结构,利用杂化泛函HSE06系统地研究了其电子和光学性质以及量子调控效应.计算发现,As/HfS₂本征异质结为Ⅱ型能带对齐半导体,且相对两单层带隙(>2.0 eV)能明显减小(约0.84 eV),特别是价带偏移(VBO)和导带偏移(CBO)可分别高达1.48 eV和1.31 eV,非常有利于研发高性能光电器件和太阳能电池.垂直应变能有效调节异质结的能带结构,拉伸时带隙增大,并出现间接带隙到直接带隙的转变现象,而压缩时,带隙迅速减少直到金属相发生.外加电场可以灵活地调控异质结的带隙及能带对齐方式,使异质结实现Ⅰ型、Ⅱ型和Ⅲ型之间的转变.此外,As/HfS₂异质结在可见光区域有较强的光吸收能力,且可通过外加电场和垂直应变获得进一步提高.这些结果表明As/HfS₂异质结构在电子器件、光电子器件和光伏电池领域具有潜...     

范德瓦耳斯气体直线过程的若干讨论

首先对各种范德瓦耳斯气体在同一条确定直线过程中的温度转换点和吸放热转换点进行求解,随后绘制出温度以及吸放热特性对斜率和体积的依赖关系三维图,最终找到了影响温度和吸放热转换点的因素.     

二维范德瓦耳斯半导体莫尔超晶格实验研究进展

在二维范德瓦耳斯材料中,可以通过转角及晶格失配构造周期性的莫尔超晶格.自从实验上在“魔角”石墨烯系统中观察到关联绝缘体态和超导电性以来,利用各种二维范德瓦耳斯材料构造莫尔超晶格并研究其中的新奇量子物态成为了凝聚态物理研究的热点和前沿问题.本文主要综述了最近几年在二维半导体过渡金属硫族化合物莫尔超晶格系统中的相关实验进展.在该系统中实现电子“平带”不依赖于特定魔角,实验上,一系列的关联电子物态和拓扑电子物态被相继发现和证实.进一步的理论和实验研究有望在该系统中揭示更多的受电子关联作用和拓扑物理共同支配的新奇量子物态.     

Six-body van der Waals interactions

We report on the six-body van der Waals interactions within Rydberg atoms. Specifically, we focus on the octahedron case. The results are compared with previous calculations for two to five bodies' interactions. This research is useful for crystal structure in condensed matter physics, such as p-type doping in Silicon or other types of semiconductors. This research is also useful for studying big molecules in chemistry, chemical engineering, and other fields.     

Observation of magnetoresistance in CrI3/graphene van der Waals heterostructures

Two-dimensional ferromagnetic van der Waals (2D vdW) heterostructures have opened new avenues for creating artificial materials with unprecedented electrical and optical functions beyond the reach of isolated 2D atomic layered materials, and for manipulating spin degree of freedom at the limit of few atomic layers, which empower next-generation spintronic and memory devices. However, to date, the electronic properties of 2D ferromagnetic heterostructures still remain elusive. Here, we report an unambiguous magnetoresistance behavior in CrI₃/graphene heterostructures, with a maximum magnetoresistance ratio of 2.8%. The magnetoresistance increases with increasing magnetic field, which leads to decreasing carrier densities through Lorentz force, and decreases with the increase of the bias voltage. This work highlights the feasibilities of applying two-dimensional ferromagnetic vdW heterostructures in spintronic and memory devices.     

Magnetic two-dimensional van der Waals materials forspintronic devices

Magnetic two-dimensional (2D) van der Waals (vdWs) materials and their heterostructures attract increasing attention in the spintronics community due to their various degrees of freedom such as spin, charge, and energy valley, which may stimulate potential applications in the field of low-power and high-speed spintronic devices in the future. This review begins with introducing the long-range magnetic order in 2D vdWs materials and the recent progress of tunning their properties by electrostatic doping and stress. Next, the proximity-effect, current-induced magnetization switching, and the related spintronic devices (such as magnetic tunnel junctions and spin valves) based on magnetic 2D vdWs materials are presented. Finally, the development trend of magnetic 2D vdWs materials is discussed. This review provides comprehensive understandings for the development of novel spintronic applications based on magnetic 2D vdWs materials.     

从二维材料到范德瓦尔斯异质结

二维材料领域经过了十三年的蓬勃发展,涌现出一大批新材料和新技术。文章将介绍二维材料领域的发展历史,一系列具有代表性的二维材料的重要性质,以及由其衍生的范德瓦尔斯异质结的相关研究工作。     

范德华尔斯材料在转角光学中的研究进展

极化激元是光与不同极化子相互作用形成的半光半物质的准粒子,可用于亚波长尺度的光场调控,在光学成像、非线性效应增强及新型超构材料设计等领域扮演着举足重轻的角色.近年来,随着人们对转角范德华尔斯材料体系的制备工艺和物性研究的不断深入,其中许多新奇的极化激元现象也被揭示.本文综述了近年来转角范德华尔斯材料在光学领域的研究进展...     

Infrared photodetectors based on graphene van der Waals heterostructures

We propose and evaluate the graphene layer (GL) infrared photodetectors (GLIPs) based on the van der Waals (vdW) heterostructures with the radiation absorbing GLs. The operation of the GLIPs is associated with the electron photoexcitation from the GL valence band to the continuum states above the inter-GL barriers (either via tunneling or direct transitions to the continuum states). Using the developed device model, we calculate the photodetector characteristics as functions of the GL-vdW heterostructure parameters. We show that due to a relatively large efficiency of the electron photoexcitation and low capture efficiency of the electrons propagating over the barriers in the inter-GL layers, GLIPs should exhibit the elevated photoelectric gain and detector responsivity as well as relatively high detectivity. The possibility of high-speed operation, high conductivity, transparency of the GLIP contact layers, and the sensitivity to normally incident IR radiation provides additional potential advantages in comparison with other IR photodetectors. In particular, the proposed GLIPs can compete with unitravelling-carrier photodetectors.     

A search for colour van der Waals interaction

It is suggested that the strength of nuclear colour van der Waals interaction, if present, can be determined by measuring deviations from Rutherford scattering of charged hadrons from nuclei, at energies well below the Coulomb barrier. Experimental limit on the strength of such a potential is obtained asλ<50, when the colour van der Waals potential is given byV(r)=λ(hc/r ₀)(r ₀/r)⁷, withr ₀, the scaling length, taken as 1 fm. This limit is obtained from an analysis of existing experiments and by performing scattering experiments of 3–4.6 MeV protons from a²⁰⁸Pb target.     

Nonuniform van der Waals theory

The liquid-vapor interface of a confined fluid at the condensation phase transition is studied in a combined hydrostatic/mean-field limit of classical statistical mechanics. Rigorous and numerical results are presented. The limit accounts for strongly repulsive short-range forces in terms of local thermodynamics. Weak attractive longer-range ones, like gravitational or van der Waals forces, contribute a self-consistent mean potential. Although the limit is fluctuationfree, the interface is not a sharp Gibbs interface, but its structure is resolved over the range of the attractive potential. For a fluid of hard balls with –r ^–6 interactions the traditional condensation phase transition with critical point is exhibited in the grand ensemble: A vapor state coexists with a liquid state. Both states are quasiuniform well inside the container, but wall-induced inhomogeneities show up close to the boundary of the container. The condensation phase transition of the grand ensemble bridges a region of negative total compressibility in the canonical ensemble which contains canonically stable proper liquid-vapor interface solutions. Embedded in this region is a new, strictly canonical phase transition between a quasiuniform vapor state and a small droplet with extended vapor atmosphere. This canonical transition, in turn, bridges a region of negative total specific heat in the microanonical ensemble. That region contains subcooled vapor states as well as superheated very small droplets which are microcanonically stable.     

Rotational Spectrum, Dynamics, and Bond Energy of the Oxirane···Krypton van der Waals Complex

From the free jet millimeter-wave spectra of four isotopomers of the weakly bonded oxirane···Kr complex, information on the equilibrium conformation, dynamics, and dissociation energy has been deduced. A C_s symmetry is found for the complex, with Kr lying in the σ_v plane of symmetry of oxirane. The equilibrium distance of Kr with respect to the center of mass of bare oxirane is 3.67 Å, with Kr tilted 13.6° from the perpendicular to the center of mass of the ring toward the oxygen atom. The dissociation energy is estimated, from the centrifugal distortion constant D_J, to be ca. 3.1 kJ/mol.     

Dynamical van der Waals Model of Glassy Behavior

A model fluid system whose intermolecular forces consist of the short range part characterizing usual stable fluid and the long range part of Kac-type is considered. When the ratio of the force ranges is large enough, the system can be described by regarding the system having only short range interactions as a reference fluid treated as a continuum, on which long range forces acting among tiny fluid elements are superimposed. We discuss the glassy behavior of this model relating it to the mode coupling theory and using real replica theory. These theories lead to the two equations for non-ergodicity parameter which are totally different from each other. We argue that our model can be a basis for examining nature of the drastic approximations entering derivations of the mode coupling equations. We further explore the possibility of developing the dynamical real replica approach for our model system with the hope of providing a framework to cope with different time scales characterizing complex glassy behavior.