Abstract
By employing the first-principles calculations, the effect of transition-metallic doped δ-SnSe monolayer have been investigated. All considered transition-metal (TM, TM = Co, Cu, Mn, Fe, and Ni) dopants induce magnetic moment except for Cu. Based on the binding energies, the Mn- and Fe-doped systems are more structurally stable. We further study the magnetic coupling of these two systems. For the Mn-doped system, its antiferromagnetic (AFM) state is its ground state, and it changes to nonmagnetic (NM) sate as the Mn–Mn distance increases. Owing to the strong spin-orbit coupling between Fe-3d and Se-4p, different phenomena show in the Fe-doped system. Both AFM and ferromagnetic (FM) coupling is observed, which is mainly determined by the Fe–Fe distance and the crystal direction. Moreover, due to the introduction of Cu and Mn atoms, the absorption strength in visible light might be enhanced. These results show that the δ-SnSe monolayer doped with TM atoms might give some potential applications in spintronic devices and optical fields.
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