First-principles calculations to investigate electronic structures and magnetic regulation of non-metallic elements...

In order to control the magnetic properties and electronic structures of black phosphorene (BP) monolayer, the structures, electronic and magnetic properties of non-metallic elements doped BP monolayer without or with defects including P vacancy (V_P) have been studied by density functional theory (DFT). Defective BP appears ferromagnetic metallicity, and the magnetic moment is 0.086 μ_B. The magnetism mainly comes from the spin polarization of P atoms near the defect point. For non-metallic elements doped intrinsic BP, system doped with B and N shows P-type semiconductor. C doped shows non-magnetic metal properties. Odoped exhibits magnetic P-type semiconductor. Si and S doped shows ferromagnetic metal properties. The magnetism mainly comes from the spin polarization of P atoms near the defect point, and a small part comes from doped atoms. In the case of non-metallic elements doped defective BP, the results show that flaw-b-C and flaw-s-Si exhibit non-magnetic metallic properties. The flaw-b-S shows P-type semiconductor with indirect band gap of 0.712 eV. Other systems exhibit ferromagnetic metallicity, and the magnetism mainly comes from the spin polarization of P atoms near defect point. Non-metallic elements doped BP monolayer without or with point defects can effectively adjust magnetic properties and electronic structures.