The Effects of Boron-Doping on the Electronic Properties of Blue Phosphorene

摘要

In this paper, the effects of different boron (nitrogen)-doping on the electronic properties of blue phosphorene have been investigated by the first- principles calculations. We have taken eight doping configurations into account, the calculated results show that the bond length of P-B is decreasing with the doping concentration increasing. For the four boron atoms doping configuration, the geometric structure appears the distinct distortion. The band gap is decreasing with the doping concentration increasing, and it appears the transition from indirect band gap to direct band gap for boron doping configurations. It is hoped that the calculated results may be useful for designing electronic devices based on blue phosphorene.