First-principles calculations to investigate electronic structures and magnetic regulation of non-metallic elements doped BP with point defects

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 (VP) have been studied by density functional theory (DFT). Defective BP appears ferromagnetic metallicity, and the magnetic moment is 0.086 μB. 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.