The effects of vacancy and heteroatoms-doping on the stability, electronic and magnetic properties of blue phosphorene

Abstract

Abstract In this work, we have systematically studied the stability, electronic structure and magnetic properties of the pristine, four defect states case of blue phosphorene and the six heteroatoms doping in blue phosphorene by first-principles calculations. In our findings, both defects and heteroatoms doping can regulate the band gap of blue phosphorene and the transition from indirect to direct band gap can be dramatically tuned by DV1BP, DV2BP and Al, Si atoms substitutional doping in blue phosphorene. The presence of defects and heteroatoms doping effectively modulates the electronic properties of blue phosphorene, rendering the defect-containing phosphorene semiconducting with a tunable band gap. Spin–orbit coupling can be induced by introducing SV-, DV- defects in blue phosphorene. The results provide theoretical guidance for future bandgap regulation and magnetism, defective and substitutional doping blue phosphorene may have potential electro-optical and electromagnetic applications.