AlGaN/GaN量子阱中子带的Rashba自旋劈裂和子带间自旋轨道耦合作用研究

首先把本征值方程投影到导带的子空间中, 进而得到AlGaN/GaN量子阱中第一、二子带的Rashba自旋劈裂系数(α ₁, α ₂)和子带间自旋-轨道耦合系数η₁₂. 然后自恰求解薛定谔方程和泊松方程计算了不同栅压的量子阱中的α ₁, α ₂和η₁₂, 并分别讨论了量子阱阱层、左右异质结界面和垒层对它们的贡献. 结果表明可以通过栅压来调节自旋-轨道耦合系数, 子带间自旋轨道耦合系数η₁₂比Rashba自旋劈裂系数α ₁, α ₂小, 但基本在同一数量级.     

Magnetic proximity effect induced spin splitting in two-dimensional antimonene/Fe3GeTe2 van der Waals heterostructures

Recently, two-dimensional van der Waals (vdW) magnetic heterostructures have attracted intensive attention since they can show remarkable properties due to the magnetic proximity effect. In this work, the spin-polarized electronic structures of antimonene/Fe₃GeTe₂ vdW heterostructures were investigated through the first-principles calculations. Owing to the magnetic proximity effect, the spin splitting appears at the conduction-band minimum (CBM) and the valence-band maximum (VBM) of the antimonene. A low-energy effective Hamiltonian was proposed to depict the spin splitting. It was found that the spin splitting can be modulated by means of applying an external electric field, changing interlayer distance or changing stacking configuration. The spin splitting energy at the CBM monotonously increases as the external electric field changes from -5 V/nm to 5 V/nm, while the spin splitting energy at the VBM almost remains the same. Meanwhile, as the interlayer distance increases, the spin splitting energies at the CBM and VBM both decrease. The different stacking configurations can also induce different spin splitting energies at the CBM and VBM. Our work demonstrates that the spin splitting of antimonene in this heterostructure is not singly dependent on the nearest Sb—Fe distance, which indicates that magnetic proximity effect in heterostructures may be modulated by multiple factors, such as hybridization of electronic states and the local electronic environment. The results enrich the fundamental understanding of the magnetic proximity effect in two-dimensional vdW heterostructures.     

Effect of well thickness on the Rashba spin splitting and intersubband spin-orbit coupling in AlGaN/GaN/AlGaN quantum wells with two subbands

By projecting the characteristic equation into the subspace of the conduction band, the Rashba spin splitting coefficient for the first two subbands (α₁, α₂) and the intersubband spin-orbit coupling coefficient (η₁₂) in AlGaN/GaN quantum well structure are obtained. Then sizable α₁, α₂ and η₁₂ in QWs are calculated by solving the Schrödinger and Poisson equations self-consistently. We find that the internal electric field is crucial for considerable spin-orbit coupling effect in III-nitride QWs and the spin-orbit coupling coefficient can be greatly modulated by the well thickness. Compared with the Rashba coefficient, the intersubband spin-orbit coupling coefficient is basically of the same order of magnitude. The results show the great possibility of spin manipulation in low-dimensional semiconductors, and III-nitride QWs are candidates for the design of spintronic devices.     

二维自旋轨道耦合电子气中持续自旋螺旋态的稳定性的研究

本文利用半经典的自旋密度矩阵方法对二维自旋轨道耦合电子气中持续自旋螺旋态的稳定性进行了一些研究, 重点研究了自旋螺旋态的寿命与其波矢、载流子迁移率、温度、自旋轨道耦合强度、外电场强度等因素之间的关系, 并将部分理论计算结果与最近的一些相关实验结果进行了比较,发现两者之间大致是符合的.     

The unique carrier mobility of Janus MoSSe/GaN heterostructures

Heterostructure is an effective approach in modulating the physical and chemical behavior of materials. Here, the first-principles calculations were carried out to explore the structural, electronic, and carrier mobility properties of Janus MoSSe/GaN heterostructures. This heterostructure exhibits a superior high carrier mobility of 281.28 cm²·V⁻¹·s⁻¹ for electron carrier and 3951.2 cm²·V⁻¹·s⁻¹ for hole carrier. Particularly, the magnitude of the carrier mobility can be further tuned by Janus structure and stacking modes of the heterostructure. It is revealed that the equivalent mass and elastic moduli strongly affect the carrier mobility of the heterostructure, while the deformation potential contributes to the different carrier mobility for electron and hole of the heterostructure. These results suggest that the Janus MoSSe/GaN heterostructures have many potential applications for the unique carrier mobility.     

Zero-field spin splitting in a two-dimensional electron gas with the spin-orbit interaction revisited

We consider a two-dimensional electron gas (2DEG) with the Rashba spin-orbit interaction (SOI) in the presence of a perpendicular magnetic field. We derive analytical expressions of the density of states (DOS) of a 2DEG with the Rashba SOI in the presence of a magnetic field by using the Green's function technique. The DOS allows us to obtain the analytical expressions of the magnetoconductivities for spin-up and spin-down electrons. The conductivities for spin-up and spin-down electrons oscillate with different frequencies and give rise to the beating patterns in the amplitude of the Shubnikov-de Haas (SdH) oscillations. We find a simple equation which determines the zero-field spin splitting energy if the magnetic field corresponding to any beat node is known from the experiment. Our analytical results reproduce well the experimentally observed non-periodic beating patterns, number of oscillations between two successive nodes and the measured zero-field spin splitting energy.     

Perturbative pseudospin symmetry limit with linear spin-orbit potential

The pseudospin symmetry (PSS) limits which conserve substantial spin-orbit splitting are investigated. It is found that while the strength of the spin-orbit potential as well as the spin-orbit splitting increase, the pseudospin doublets, e.g., 2p_3/2 and 1f_5/2 states, are always degenerate. Furthermore, by examining the perturbation corrections to the single-particle energies, the perturbative nature of the proposed PSS limits is also discussed.     

HgTe/HgCdTe量子阱中巨大电子Rashba自旋分裂

主要研究具有倒置能带结构的n-HgTe/HgCdTe第三类量子阱Shubnikov-de Haas（SdH）振荡中的拍频现象.发现在量子阱中电子存在强烈的Rashba自旋分裂，通过对SdH振荡进行三种不同方法的分析：SdH振荡对1/B关系的快速傅里叶变换、SdH振荡中拍频节点分析和对SdH振荡拍频数值拟合，得到了完全一致的电子Rashba自旋分裂能量（28—36 meV）. 关键词： n-HgTe/HgCdTe Shubnikov-de Haas振荡 Rashba自旋分裂     

Thermospin effects in parallel coupled double quantum dots in the presence of the Rashba spin-orbit interaction and Zeeman splitting

The thermoelectric and the thermospin transport properties,including electrical conductivity,Seebeck coefficient,thermal conductivity,and thermoelectric figure of merit,of a parallel coupled double-quantum-dot Aharonov-Bohm interferometer are investigated by means of the Green function technique.The periodic Anderson model is used to describe the quantum dot system,the Rashba spin-orbit interaction and the Zeeman splitting under a magnetic field are considered.The theoretical results show the constructive contribution of the Rashba effect and the influence of the magnetic field on the thermospin effects.We also show theoretically that material with a high figure of merit can be obtained by tuning the Zeeman splitting energy only.     

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。     

存在自旋轨道耦合的介观小环中的持续自旋流

文章作者研究了存在自旋轨道耦合的介观小环的平衡态性质.此前人们已经知道,在有磁通穿过的介观小环中,绕环运动的电子会产生一附加的Berry相位而导致持续电流;同样地,在仅有自旋轨道耦合的体系中,电子绕环运动也应当会产生附加的自旋Berry相位,进而驱动持续自旋流.文章作者通过对一个有正常区和自旋轨道耦合区的复合小环的计算,结果表明,无电流伴随的纯持续自旋流的确存在.文章作者指出,这持续自旋流描述真实的自旋运动,并且它能被实验观测.     

Al0.6Ga0.4N/GaN/Al0.3Ga0.7N/Al0.6Ga0.4N量子阱中的Rashba自旋劈裂

正如人们所知, 可以通过电场或者设计非对称的半导体异质结构来调控体系的结构反演不对称性(SIA)和Rashba自旋劈裂. 本文研究了Al_0.6Ga_0.4N/GaN/Al_0.3Ga_0.7N/Al_0.6Ga_0.4N量子阱中第一子带的Rashba 系数和Rashba自旋劈裂随Al_0.3Ga_0.7N插入层(右阱)的厚度w_s以及外加电场的变化关系, 其中GaN层(左阱)的厚度为40-w_s Å. 发现随着w_s的增加, 第一子带的Rashba系数和Rashba自旋劈裂首先增加, 然后在w_s>20 Å 时它们迅速减小, 但是w_s>30 Å时Rashba自旋劈裂减小得更快, 因为此时k_f也迅速减小. 阱层对Rashba系数的贡献最大, 界面的贡献次之且随w_s变化不是太明显, 垒层的贡献相对比较小. 然后, 我们假w_s=20 Å, 发现外加电场可以很大程度上调制该体系的Rashba系数和Rashba自旋劈裂, 当外加电场的方向同极化电场方向相同(相反)时, 它们随着外加电场的增加而增加(减小). 当外加电场从-1.5×10⁸ V·m^-1到1.5×10⁸ V· m^-1变化时, Rashba系数随着外加电场的改变而近似线性变化, Rashba自旋劈裂先增加得很快, 然后近似线性增加, 最后缓慢增加. 研究结果表明可以通过改变GaN层和Al_0.3Ga_0.7N层的相对厚度以及外加电场来调节Al_0.6Ga_0.4N/GaN/Al_0.3Ga_0.7N/Al_0.6Ga_0.4N量子阱中的Rashba 系数和Rashba自旋劈裂, 这对于设计自旋电子学器件有些启示.     

Theoretical investigations of spin splittings in asymmetric AlSb/InAs/GaSb heterostructures and the possibility of electric field induced magnetization

We use the effective bond orbital model method to examine the spin splitting due to the Rashba effect in AlSb/InAs/GaSb asymmetric heterostructures. We find for the resulting two-dimensional electron gas (2DEG) under study that large theoretical values of the Bychkov–Rashba coefficients in the range of 30 × 10 ^{− 10}to 50 × 10 ^{− 10}eV · cm can be achieved. Finally, we present a phenomenon that might lead to a direct observation of the Rashba effect. We derive an expression, valid in the diffusive limit, for the spin polarization of the current resulting from a bias parallel to the plane of the quantum well.     

原子尺度构建二维材料的第一性原理计算研究

随着信息技术的不断进步,核心元器件朝着运行速度更快、能耗更低、尺寸更小的方向快速发展.尺寸不断减小导致的量子尺寸效应使得材料和器件呈现出许多与传统三维体系不同的新奇物性.从原子结构出发,预测低维材料物性、精准合成、表征、调控并制造性能良好的电子器件,对未来电子器件的发展及相关应用具有至关重要的意义.理论计算能在保持原子级准确度的情况下高效、低耗地预测材料结构、物性、界面效应等,是原子制造技术中不可或缺的重要研究手段.本综述从第一性原理计算角度出发,回顾了近年来其在二维材料结构探索、物性研究和异质结构造等方面的应用及取得的重要进展,并展望了在原子尺度制造背景下二维材料的发展前景.     

Tunneling conductance of a two-dimensional electron gas with Dresselhaus spin-orbit coupling

We theoretically studied the spin-dependent charge transport in a two-dimensional electron gas with Dresselhaus spin-orbit coupling (DSOC) and metal junctions. It is shown that the DSOC energy can be directly measured from the tunneling conductance spectrum. We found that spin polarization of the conductance in the propagation direction can be obtained by injecting from the DSOC system. We also considered the effect of the interfacial scattering barrier (both spin-flip and non-spin-flip scattering) on the overall conductance and the spin polarization of the conductance. It is found that the increase of spin-flip scattering can enhance the conductance under certain conditions. Moreover, both types of scattering can increase the spin polarization below the branches crossing of the energy band.     

First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet

Successful synthesis of single iron–phthalocyanie(FePc) framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the diverse properties. We have studied the effects of chemical modification on two-dimensional FePc organometallic framework with density functional theory. For simplicity, the non-metal atoms with variant valence electrons are used as prototypes to estimate the effects from chemical modifications with different functional groups. The thermo-stabilities of the non-metal atom decorated complex sheet materials have been estimated by the first-principles constant energy molecular dynamic simulations. Upon the nonmetal atom adsorption, the magnetic moment could be changed from 2 μBto 0, 1, 2, and 3 μBper unit cell for the case of tetra-, penta-, hexa-, and hepta-valent non-metal modifications, respectively, showing interesting promise to tailor its magnetic properties for potential applications.     

Giant Rashba spin splitting in Bi2Se3:Tl

First‐principles calculations are employed to demonstrate a giant Rashba spin splitting in Bi₂Se₃:Tl. Biaxial tensile and compressive strain is used to tune the splitting by modifying the potential gradient. The band gap is found to increase under compression and decreases under tension, whereas the dependence of the Rashba spin splitting on the strain is the opposite. Large values of α_R = 1.57 eV Å at the bottom of the conduction band (electrons) and α_R = 3.34 eV Å at the top of the valence band (holes) are obtained without strain. These values can be further enhanced to α_R = 1.83 eV Å and α_R = 3.64 eV Å, respectively, by 2% tensile strain. (© 2014 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Anisotropic phonon thermal transport in two-dimensional layered materials

Two-dimensional layered materials (2DLMs) have attracted growing attention in optoelectronic devices due to their intriguing anisotropic physical properties. Different members of 2DLMs exhibit unique anisotropic electrical, optical, and thermal properties, fundamentally related to their crystal structure. Among them, directional heat transfer plays a vital role in the thermal management of electronic devices. Here, we use density functional theory calculations to investigate the thermal transport properties of representative layered materials: β-InSe, γ-InSe, MoS₂, and h-BN. We found that the lattice thermal conductivities of β-InSe, γ-InSe, MoS₂, and h-BN display diverse anisotropic behaviors with anisotropy ratios of 10.4, 9.4, 64.9, and 107.7, respectively. The analysis of the phonon modes further indicates that the phonon group velocity is responsible for the anisotropy of thermal transport. Furthermore, the low lattice thermal conductivity of the layered InSe mainly comes from low phonon group velocity and atomic masses. Our findings provide a fundamental physical understanding of the anisotropic thermal transport in layered materials. We hope this study could inspire the advancement of 2DLMs thermal management applications in next-generation integrated electronic and optoelectronic devices.     

Spin Hall and spin Nernst effects in graphene with intrinsic and Rashba spin-orbit interactions

The spin Hall and spin Nernst effects in graphene are studied based on Green’s function formalism.We calculate intrinsic contributions to spin Hall and spin Nernst conductivities in the Kane-Mele model with various structures.When both intrinsic and Rashba spin-orbit interactions are present,their interplay leads to some characteristics of the dependence of spin Hall and spin Nernst conductivities on the Fermi level.When the Rashba spin-orbit interaction is smaller than intrinsic spin-orbit coupling,a weak kink in the conductance appears.The kink disappears and a divergence appears when the Rashba spin-orbit interaction enhances.When the Rashba spin-orbit interaction approaches and is stronger than intrinsic spin-orbit coupling,the divergence becomes more obvious.     

自旋-轨道耦合系统中的自旋流定义

通常的自旋流定义在描述自旋-轨道耦合系统中的自旋输运是不完整的与非物理的.文章作者提出在这类系统中自旋流的恰当定义.新定义的自旋流克服了通常定义下的本质缺点,可通过实验直接观测.