Tuning electronic and magnetic properties of blue phosphorene by doping Al, Si, As and Sb atom: A DFT calculation

• All the substitutional impurities are covalently bonded to single vacancy in a blue phosphorene sheet.
• The substitutions of Al and Sb impurities lead to an indirect-to-direct-gap transition.
• Si-substituted blue phosphorene exhibits dilute magnetic semiconductor property.

Using density functional theory computations, we systematically investigated the structural, electronic and magnetic properties of Al, Si, As and Sb doped blue phosphorene. The electronic properties of blue phosphorene can be effectively turned by substitutional doping. Especially, Al and Sb lead to an indirect-to-direct-gap transition. The interaction between the impurity and P atoms should be responsible for the transition. In addition, blue phosphorene can exhibit dilute magnetic semiconductor property with doping of Si impurity. The magnetic moment in Si-substituted blue phosphorene predominantly originates from the hybridization of Si-s pz and P-pz orbitals. These results provide many useful applications of blue phosphorene in electronics, optoelectronics and spintronics.