Tuning the electronic and magnetic properties of defect blue phosphorene by the adsorption of nonmetal atoms

Abstract Based on the first principles of density functional theory, the adsorption of nonmetallic atoms on the surface of defective blue phosphorene was investigated. The results show that the most stable sites of different nonmetallic atoms on the defect blue phosphorene are different. The nonmetal (B, C, N, O) atoms were adsorbed on SV and SW defects blue phosphorene respectively. It was observed that B, N adsorbed SV defect blue phosphorene systems exhibited semiconducting behavior, whereas O adsorbed SV defect blue phosphorene system exhibited metallic behavior, and C adsorbed SV defect blue phosphorene system exhibited magnetic semiconducting behavior. For SW defect blue phosphorene, the results show that B, N, adsorbed SW defect blue phosphorene showed magnetic semiconductor behavior, while C, O adsorbed SW defect blue phosphorene showed semiconductor behavior.