Electronic, magnetic and optical properties of blue phosphorene doped with Y, Zr, Nb and Mo: A first-principles study

Abstract Using first-principles methods, we investigate the geometrical, electronic, magnetic and optical properties of blue phosphorene doped with Y, Zr, Nb and Mo. The calculated binding energy results verify that the doped systems possess structural stabilities. Pure blue phosphorene is a nonmagnetic semiconductor, but its magnetic properties are effectively modified by substitutional doping. The electronic structure results show that the Zr- and Nb-doped systems have a half-metal feature, whereas the Mo-doped system exhibits a dilute magnetic semiconductor feature and the Y-doped system exhibits a semiconductor character. The spin density results reveal that the spin polarization mainly stems from the impurity atoms. Comparing with the pure blue phosphorene, the absorption of infrared and visible light is significantly enhanced after doping, and a slight red-shift feature is observed for the refractive peaks. Taken together, these results suggest that the performance of blue phosphorene can be improved by substitutional doping with Y, Zr, Nb and Mo atoms, which shows promising potentials for applications in spintronic devices and optoelectronics.