二维磁性半导体笼目晶格Nb<sub>3</sub>Cl<sub>8</sub>单层的磁性及自旋电子输运性质

樊晓筝; 李怡莲; 吴怡; 陈俊彩; 徐国亮; 安义鹏

doi:10.7498/aps.72.20231163

摘要

具有本征磁性的二维半导体材料在实现低功耗、小尺寸和高效率的自旋电子学器件方面具有重要应用前景. 一些拥有特殊晶格结构的二维材料, 如笼目晶格结构, 凭借其在磁性和电学方面的新颖性质而受到研究者的青睐. 最近, 一种新的具有笼目晶格结构的二维磁性半导体材料Nb₃Cl₈单层被成功制备出来, 为探索具有笼目结构的二维磁性半导体器件提供了新机会. 本文通过第一性原理方法研究了Nb₃Cl₈单层的电子结构、磁各向异性, 构造了其p-n结二极管结构, 并研究了其自旋输运性质. 结果表明, Nb₃Cl₈单层易磁化轴在平面内, 沿x轴方向, Nb原子对磁各向异性起主要贡献, 且相关磁性可通过应力应变进行调控. 此外, 基于Nb₃Cl₈单层的p-n结二极管纳米器件表现出整流效应、自旋过滤效应以及负微分电阻现象. 这些结果表明了Nb₃Cl₈单层在下一代高性能自旋电子器件方面具有较大的应用潜力.

关键词:

Abstract

Two-dimensional semiconductor materials with intrinsic magnetism have great application prospects in realizing spintronic devices with low power consumption, small size and high efficiency. Some two-dimensional materials with special lattice structures, such as kagome lattice crystals, are favored by researchers because of their novel properties in magnetism and electronic properties. Recently, a new two-dimensional magnetic semiconductor material Nb₃Cl₈ monolayer with kagome lattice structure was successfully prepared, which provides a new platform for exploring two-dimensional magnetic semiconductor devices with kagome structure. In this work, we study the electronic structure and magnetic anisotropy of Nb₃Cl₈ monolayer. We also further construct its p-n junction diode and study its spin transport properties by using density functional theory combined with non-equilibrium Green’s function method. The results show that the phonon spectrum of the Nb₃Cl₈ monolayer has no negative frequency, confirming its dynamic stability. The band gap of the spin-down state (1.157 eV) is significantly larger than that of the spin-up state (0.639 eV). The magnetic moment of the Nb₃Cl₈ monolayer is 0.997 μ_B, and its easy magnetization axis is in the plane and along the x-axis direction based on its energy of magnetic anisotropy. The Nb atoms make the main contribution to the magnetic anisotropy. When the strain is applied, the band gap of the spin-down states will decrease, while the band gap of the spin-up state monotonically decreases from the negative (compress) to positive (tensile) strain. As the strain variable goes from –6% to 6%, the contribution of Nb atoms to the total magnetic moment gradually increases. Moreover, strain causes the easy magnetization axis of the Nb₃Cl₈ monolayer to flip vertically from in-plane to out-plane. The designed p-n junction diode nanodevice based on Nb₃Cl₈ monolayer exhibits an obvious rectification effect. In addition, the current in the spin-up state is larger than that in the spin-down state, exhibiting a spin-polarized transport behavior. Moreover, a negative differential resistance (NDR) phenomenon is also observed, which could be used in the NDR devices. These results demonstrate that the Nb₃Cl₈ monolayer material has great potential applications in the next-generation high-performance spintronic devices, and further experimental verification and exploration of this material and related two-dimensional materials are needed.

Keywords:

作者及机构信息

河南师范大学物理学院, 新乡　453007

通信作者: 安义鹏, ypan@htu.edu.cn

基金项目: 国家自然科学基金(批准号: 12274117)、河南省高校科技创新团队(批准号: 24IRTSTHN025)、河南省优秀青年科学基金(批准号: 202300410226)、中原英才计划-中原青年拔尖人才项目(2021年)、河南省高校重点科研项目(批准号: 22A140020)和河南省外籍专家工作室项目(批准号: GZS2023007)资助的课题.

Authors and contacts

School of Physics, Henan Normal University, Xinxiang 453007, China

Corresponding author: An Yi-Peng, ypan@htu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 12274117), the Program for Innovative Research Team (in Science and Technology) in University of Henan Province, China (Grant No. 24IRTSTHN025), the Science Foundation for the Excellent Youth Scholars of Henan Province, China (Grant No. 202300410226), the Young Top-notch Talents Project of Henan Province, China (2021 year), the Key Scientific Project of Universities of Henan Province, China (Grant No. 22A140020), and the Henan Center for Outstanding Overseas Scientists, China (Grant No. GZS2023007).

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施引文献

图 1 (a) Nb₃Cl₈单层晶体结构的俯视图(上)和侧视图(下), x轴代表锯齿型方向; (b) 声子谱以及投影声子态密度; 自旋向上(c)和向下(d)状态的元素投影电子能带以及投影态密度; Γ点附近自旋向上(e)和向下(f)状态的导带与价带的三维视图以及在第一布里渊区的二维投影; 色卡显示了图(e)、图(f)中从低(红色)到高(紫色)的能量本征值; 费米能级(E_F)设置在能量零点位置

Fig. 1. (a) Top view (top) and side view (bottom) of Nb₃Cl₈ monolayer crystal structure, x axis refers to the zigzag irection; (b) phonon spectrum and phonon projected density of states; element-projected electronic band and density of states for the spin-up (c) and spin-down (d) states; 3D views for the spin-up (e) and spin-down (f) states of the conduction and valence bands around the Γ point, and 2D views in the first Brillouin zone projection. Color map shows the values for (e), (f) from low (red) to high (purple). the Fermi level (E_F) is set at the energy zero position.

下载: 全尺寸图片幻灯片

图 2 (a) x-y平面内E_MA随极角θ和ϕ的变化; (b) y-z平面内E_MA随极角θ和ϕ的变化, 插图显示极坐标; (c) θ = 90°, ϕ = 90°(y轴方向)的E_MA轨道投影; (d) θ = 90°, ϕ = 0°(x轴方向)的E_MA轨道投影; y轴(θ = 90°, ϕ = 90°)和z轴(θ = 0°, ϕ = 90°)方向的能量设置为x-y和y-z平面的零参考

Fig. 2. (a) E_MA variation with polar angles θ and ϕ in the x-y plane; (b) E_MA variation with polar angles θ and ϕ in the y-z plane, inset shows polar coordinates; orbital projections of E_MA corresponding to polar angles of (c) θ = 90°, ϕ = 90° (y axis direction) and (d) θ = 90°, ϕ = 0° (x axis direction). Energy of y axis (θ = 90°, ϕ = 90°) and z axis (θ = 0°, ϕ = 90°) directions are set as zero reference of the x-y and y-z plane.

下载: 全尺寸图片幻灯片

图 3 (a) Nb₃Cl₈单层自旋向上态与自旋向下态带隙随应力应变的变化; (b) Nb₃Cl₈单层能量变化量($ \Delta E $)和Nb原子对总磁矩的贡献($ {{{M_{{\mathrm{Nb}}}}} / {{M_{{\mathrm{Total}}}}}} $)随应力应变的变化

Fig. 3. (a) Variation of the band gap with strain in the spin-up and spin-down states of Nb₃Cl₈ monolayer; (b) variation of the energy change ($ \Delta E $) and the contribution of Nb atoms to the total magnetic moment ($ {{{M_{{\mathrm{Nb}}}}} / {{M_{{\mathrm{Total}}}}}} $) with strain in the Nb₃Cl₈ monolayer.

下载: 全尺寸图片幻灯片

图 4 (a) Z型Nb₃Cl₈单层p-n结二极管示意图; (b) Z型Nb₃Cl₈单层p-n结二极管I-V曲线; (c) Z型Nb₃Cl₈单层p-n结二极管的微分电导(dI/dV)曲线; (d) Z型Nb₃Cl₈单层p-n结二极管整流比(RR)和极化比(PR)

Fig. 4. (a) Schematic diagram of Z-type Nb₃Cl₈ monolayer p-n junction diode; (b) I-V curve of Z-type Nb₃Cl₈ monolayer p-n junction diode; (c) differential conductance (dI/dV) curve of Z-type Nb₃Cl₈ monolayer p-n junction diode; (d) rectification ratio (RR) and polarization ratio (PR) of Z-type Nb₃Cl₈ monolayer p-n junction diode.

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二维磁性半导体笼目晶格Nb₃Cl₈单层的磁性及自旋电子输运性质

Magnetism and spin transport properties of two-dimensional magnetic semiconductor kagome lattice Nb₃Cl₈ monolayer

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河南师范大学物理学院, 新乡　453007

通信作者: 安义鹏, ypan@htu.edu.cn

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School of Physics, Henan Normal University, Xinxiang 453007, China

Corresponding author: An Yi-Peng, ypan@htu.edu.cn

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二维磁性半导体笼目晶格Nb3Cl8单层的磁性及自旋电子输运性质

Magnetism and spin transport properties of two-dimensional magnetic semiconductor kagome lattice Nb3Cl8 monolayer

河南师范大学物理学院, 新乡 453007

通信作者: 安义鹏, ypan@htu.edu.cn

School of Physics, Henan Normal University, Xinxiang 453007, China

Corresponding author: An Yi-Peng, ypan@htu.edu.cn

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二维磁性半导体笼目晶格Nb₃Cl₈单层的磁性及自旋电子输运性质

Magnetism and spin transport properties of two-dimensional magnetic semiconductor kagome lattice Nb₃Cl₈ monolayer

河南师范大学物理学院, 新乡　453007