Point defects in monolayer borophosphene

Point defects in Borophosphene have been investigated using first principles based density functional theory (DFT) calculations. Stone–Wales (SW), Single Vacancy (SV) and Double Vacancy (DV) defects have been considered. The formation energy of the different defects have been computed revealing that SV and SW defects have the least and highest formation energies, respectively. 55|77,5|6|5, and 5|8|5 ring structures are found to be stable configurations of the SW, SV and DV defects, respectively. STM images of the defects are simulated for their experimental identification. It is observed that most of the images can be correlated with the crystal structure of the defective monolayers. Except one SV defect, all other defects are found to be stable at room temperature. SV defect due to absence of P and DV defect due to absence of BB are found to induce magnetism in the material. The defective borophosphene offer the optical absorption coefficients comparable to graphene and black phosphorene.