In this work, we study the intercalation of monolayer phosphorene with nitrogen, lithium, and calcium for exploring prospects of spintronic applications. The electronic and the magnetic properties of the intercalated structure are investigated via density functional theory to obtain the band structure and the spin-polarized density of states (DOS). Albeit the band structure data show vanishing bandgap, a noticeable difference emerges in the densities of the up and the down spin states induced by the intercalants. To evaluate the performance of the intercalated phosphorene, the spintronic order parameter, measuring the asymmetry among the up and the down spin DOSs, is computed, which clearly shows the evolution of improved spintronic properties at large intercalant densities. Furthermore, larger atomic numbers of the intercalants seem to aid the performance of phosphorene as a spintronic material.

中文翻译：

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用于改进自旋电子应用的插层磷烯

在这项工作中，我们研究了单层磷烯与氮、锂和钙的嵌入，以探索自旋电子应用的前景。通过密度泛函理论研究插层结构的电子和磁特性，以获得能带结构和自旋极化态密度 (DOS)。尽管能带结构数据显示带隙消失，但插入剂引起的向上和向下自旋态的密度出现了明显的差异。为了评估嵌入磷烯的性能，计算了自旋电子序参数，测量了向上和向下自旋 DOS 之间的不对称性，这清楚地表明了在大嵌入剂密度下自旋电子特性的改进。此外，