Orbital localization induced magnetization in nonmetal-doped phosphorene

Abstract

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.