Electronic and magnetic properties of 5d transition metal atoms doped blue phosphorene: First-principles study

The structural, energetic, electronic and magnetic properties of 5d series transition metal atom substitutionally doped blue phosphorene are systematically investigated. It is found that the spin polarized state can be induced in the doped blue phosphorene, except for the Ir- and Pt-doped systems. Spin density and Bader charge analyses indicate that the magnetic moments of the 5d-doped systems mainly originate from the 5d electrons of the TMs, except for the Au- and Hg-doped systems. The electronic structure calculations indicate that the Ir- and Pt-doped systems show semiconducting and metallic behaviors, respectively. The W- and Os-doped systems show dilute magnetic semiconductor properties and the Au-doped system shows metallic behavior. Especially, the Hf-, Ta-, Re- and Hg-doped systems exhibit half-metallic state, which can act as ideal spin electronic injection source of semiconductor. Moreover, the Re-doped system shows the largest magnetocrystalline anisotropy energy (MAE) of −30.25 meV in the present studied systems, and its MAE could be enhanced to −42.97 meV by applying an electric field of up to 1.0 V/Å. Our study demonstrates that the 5d doping could provide various potential applications in spintronics and magnetic storage devices for blue phosphorene.