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中国物理学会期刊

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

CSTR: 32037.14.aps.72.20231163

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

CSTR: 32037.14.aps.72.20231163
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  • 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.

     

    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 μB, 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.

     

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