Density functional theory calculations are performed to explore the nature of magnetization in group-VI (O, S, Se, Te) and group-VII (F, Cl, Br, I) elements doped phosphorene monolayers. All these dopants, except for F, can introduce localized spin-polarized states in the gap of phosphorene, resulting in the magnetization of these systems. Orbital coupling analysis suggests that the distinct spin-polarization behaviors between group-VI-substituted and group-VII-substituted phosphorene result from the different orbital coupling between the dopants and neighboring P atoms. It is also demonstrated that the stability of magnetization, characterized by polarization energy, increases with the localization of spin-polarized bands. Our predictive results may inspire further experimental and theoretical exploration on the potential applications of doped 2D materials in spintronics.

中文翻译：

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非金属掺杂磷中的轨道局域感应磁化

进行密度泛函理论计算，以探索VI族（O，S，Se，Te）和VII族（F，Cl，Br，I）掺杂的磷烯单层中磁化的性质。除F外，所有这些掺杂剂都可以在磷光体的间隙中引入局部自旋极化态，从而导致这些系统的磁化。轨道偶合分析表明，Ⅵ族取代和and族取代的磷烯之间不同的自旋极化行为是由于掺杂剂和相邻的P原子之间的轨道耦合不同而引起的。还证明了以极化能量为特征的磁化稳定性随着自旋极化带的局部化而增加。