Strain engineering of magnetic state in vacancy-doped phosphorene

• Investigation of the magnetic moment of vacancy-doped phosphorene by DFT calculation.
• The modulation of the magnetic moment by the biaxial strain.
• The analysis of the bonding configuration with the biaxial strain.
• The analysis of the electronic structures to explain the evolution of the magnetic moment.
• The effects of the biaxial strain on the band gap and doping levels.

Inducing and manipulating the magnetism in two-dimensional materials play an important role for the development of the next-generation spintronics. In this letter, the effects of the biaxial strain on magnetic properties of vacancy-doped phosphorene are investigated using first-principles calculation. We find although only SV956 doping induces magnetism for unstrained phosphorene, the biaxial strain induces nonzero magnetic moment for SV5566 and DVa doped phosphorene. The biaxial strain also modulates the magnetic state for SV956, SV5566 and DVa doped phosphorene. The local magnetic moment derives from the spin polarization of the dangling bonds near the vacancy. The biaxial strain influences the local bonding configuration near the vacancy which determines the presence of dangling bonds, and then modulates the magnetic state. Our findings promise the synergistic effect of strain engineering and vacancy decoration is an effective method for the operation of phosphorene-based spintronic devices.