Stone-Wales like defects formation, stability and reactivity in black phosphorene

Highlights: • The Influence of Stone-Wales-like defects is investigated on phosphorene. • First principle calculations within the DFT formalism is used. • The electronic structure of SWL defected phosphorene is investigated. • N-substitution is used to investigate reactivity of SWL defected phosphorene. - Abstract: During the synthesis of ultra-thin materials with a hexagonal lattice structure, Stone-Wales (SW) type of defects are quite likely to be formed that can result in dramatic changes in their electronic and mechanical properties. Here we investigated the formation and reactivity of SW-like defects in Phosphorene. Our calculations show that the energy barrier for the formation of SW-like defects in phosphorene is significantly lower than in graphene. Moreover, the nature of phosphorene provides a large energy barrier for the healing of the SWL defect, therefore defective phosphorene is stable. SWL-defect phosphorene are semiconductors with bandgap wider than pristine phosphorene that depends on the density of defects. Furthermore, nitrogen substitution in SWL defected phosphorene shows that defect lattice sites are the least preferable substitution locations for the N atoms. Easy formation of SWL defects in phosphorene provides a guideline for bandgap engineering in phosphorene based materials through such defects.