Tunable Magnetism in Transition-Metal-Decorated Phosphorene
Tunable Magnetism in Transition-Metal-Decorated Phosphorene
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DOI：
10.1021/jp5129468
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发表时间：
2015-04
影响因子：
3.7
通讯作者：
Xuelei Sui;Chen Si;B. Shao;Xiaolong Zou;Jian Wu;B. Gu;W. Duan
中科院分区：
文献类型：
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作者：
Xuelei Sui;Chen Si;B. Shao;Xiaolong Zou;Jian Wu;B. Gu;W. Duan
采用密度泛函理论研究了3d过渡金属原子（Sc-Zn）在磷烯片上的吸附行为.我们发现，由于磷烯中P原子上存在孤对电子，所有的TM原子，除了封闭壳层的Zn原子，可以与磷烯具有相当大的结合能强键合。此外，TM@phosphorene系统从Sc到Co的TM表现出有趣的磁性，这是由TM 3d轨道的交换分裂引起的。我们还发现，应变是一种有效的方式来控制TM@磷烯系统的磁性，通过调整的TM与磷烯的相互作用，因此，在间隙TM 3d轨道的相对位置。特别是，一个小的双轴应变可以诱导从低自旋到高自旋状态的磷烯装饰的Sc，V，或Mn的磁性转变。这些结果清楚地确立了磷烯在创新的自旋电子器件中的利用潜力。
We present a density functional theory study of 3d transition-metal (TM) atoms (Sc–Zn) adsorbed on a phosphorene sheet. We show that due to the existence of lone pair electrons on P atoms in phosphorene, all the TM atoms, except the closed-shell Zn atom, can bond strongly to the phosphorene with sizable binding energies. Moreover, the TM@phosphorene systems for TM from Sc to Co exhibit interesting magnetic properties, which arise from the exchange splitting of the TM 3d orbitals. We also find that strain is an effective way to control the magnetism of TM@phosphorene systems by tuning the interaction of the TM with phosphorene and, thus, the relative positions of in-gap TM 3d orbitals. In particular, a small biaxial strain could induce a magnetic transition from a low-spin to a high-spin state in phosphorene decorated by Sc, V, or Mn. These results clearly establish the potential for phosphorene utilization in innovative spintronic devices.