Fu Xiao-Xiao, Niu Yue, Hao Ze-Wen, Dong Mi-Mi, Wang Chuan-Kui
Shandong Key Laboratory of Medical Physics and Image Processing & Shandong Provincial Engineering and Technical Center of Light Manipulations, School of Physics and Electronics, Shandong Normal University, Jinan 250358, China.
Phys Chem Chem Phys. 2020 Jul 22;22(28):16063-16071. doi: 10.1039/d0cp02101f.
The recent production of phosphorene nanoribbons provides a platform for designing phosphorene-based high-speed electronic devices. Introducing a magnetic moment to phosphorene nanoribbons for spintronics application is attractive. Based on density functional theory combined with the non-equilibrium Green's function method, the electronic, magnetic and spin-polarized transport properties of phosphorene nanoribbons modified by adsorption and substitutional doping of 4d transition metal atoms (Y, Zr, Nb and Mo) are investigated systematically. The results show that both the adsorption and the doping of 4d transition metal atoms can introduce a magnetic moment into phosphorene nanoribbons, except the Y- and Nb-doping cases. The adsorption shows superior performance in terms of modulating the electronic and magnetic properties of phosphorene nanoribbons compared to substitutional doping, exhibiting higher spin polarization near the Fermi level with a narrower band gap. This discrepancy originates from the different electronic redistribution in the adsorption and doping situations. Furthermore, the nanoribbons with adsorbed 4d transition metal atoms exhibit excellent spin-polarized transport properties: a giant magnetoresistance ratio of the Mo-adsorbed nanoribbon reaches over 108 under low bias; the Y-Mo-adsorbed nanoribbons with parallel spin configurations show a spin filtering effect of about 100% with the bias larger than 0.1 V, and those with antiparallel spin configurations exhibit a dual spin filtering effect in an applied bias range of (-0.2 V, 0.2 V). Our results demonstrate that 4d-transition-metal-atom adsorption is a favourable approach to modify the electronic, magnetic and transport properties of phosphorene nanoribbons, thus providing a reference for the rational design of spintronic devices based on phosphorene nanoribbons.
最近磷烯纳米带的制备为设计基于磷烯的高速电子器件提供了一个平台。将磁矩引入磷烯纳米带以用于自旋电子学应用很有吸引力。基于密度泛函理论结合非平衡格林函数方法，系统研究了通过4d过渡金属原子（Y、Zr、Nb和Mo）吸附和替代掺杂改性的磷烯纳米带的电子、磁和自旋极化输运性质。结果表明，除了Y和Nb掺杂的情况外，吸附和掺杂4d过渡金属原子都可以将磁矩引入磷烯纳米带。与替代掺杂相比，吸附在调节磷烯纳米带的电子和磁性质方面表现出更优异的性能，在费米能级附近表现出更高的自旋极化率，且带隙更窄。这种差异源于吸附和掺杂情况下不同的电子重新分布。此外，吸附有4d过渡金属原子的纳米带表现出优异的自旋极化输运性质：在低偏压下，Mo吸附的纳米带的巨磁电阻比超过108；自旋平行配置的Y-Mo吸附纳米带在偏压大于0.1 V时显示出约100%的自旋过滤效应，而自旋反平行配置的纳米带在（-0.2 V，0.2 V）的外加偏压范围内表现出双重自旋过滤效应。我们的结果表明，4d过渡金属原子吸附是一种改变磷烯纳米带电子、磁和输运性质的有利方法，从而为基于磷烯纳米带的自旋电子器件的合理设计提供了参考。
