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Bipolar magnetism in a two-dimensional NbS2 semiconductor with high Curie temperature†
Journal of Materials Chemistry C ( IF 6.4 ) Pub Date : 2018-10-01 00:00:00 , DOI: 10.1039/c8tc04188a
Yingjie Sun 1, 2, 3, 4, 5 , Zhiwen Zhuo 5, 6, 7, 8, 9 , Xiaojun Wu 5, 6, 7, 8, 9
Affiliation  

Exploring two-dimensional (2D) crystals with intrinsic room-temperature magnetism is of particular importance to develop practical spintronics applications at the nanoscale. Here, we report the electronic and magnetic properties of a freestanding 2D NbS2 crystal on the basis of first-principles calculations. Our results demonstrate that the 2D NbS2 monolayer is a bipolar magnetic semiconductor with a spin bandgap of 0.27 eV by using the screened hybrid density functional HSE06 method. In particular, both electron and hole doping could induce the transition from a bipolar magnetic semiconductor to a half metal in NbS2 nanosheets, where the spin-polarization direction of carriers in half-metallic NbS2 nanosheets can be tuned with the doping type. The Monte Carlo simulation predicts a Curie temperature of over 141 K in the 2D NbS2 crystal, which can be enhanced up to 273 K by hole doping or applying a biaxial tensile strain. These findings imply the great potential of 2D NbS2 nanosheets in nanoscale spintronics applications.

中文翻译:

居里温度较高 的二维NbS 2半导体中的双极磁性

探索具有固有室温磁性的二维(2D)晶体对于在纳米级开发实际的自旋电子学应用尤为重要。在这里,我们根据第一原理计算报告了独立式2D NbS 2晶体的电子和磁性。我们的结果表明,通过使用筛选的杂化密度泛函HSE06方法,二维NbS 2单层是具有0.27 eV自旋带隙的双极磁性半导体。特别地,电子和空穴掺杂都可以在NbS 2纳米片中诱导从双极磁性半导体到半金属的跃迁,其中载流子在半金属NbS 2中的自旋极化方向纳米片可以使用掺杂类型进行调整。蒙特卡洛模拟预测2D NbS 2晶体中的居里温度超过141 K,通过空穴掺杂或施加双轴拉伸应变可以将其居里温度提高到273K 。这些发现暗示了2D NbS 2纳米片在纳米级自旋电子学应用中的巨大潜力。
更新日期:2018-10-01
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