Electronic and transport properties of blue phosphorene in presence of point defects: A first-principles study

Abstract Using the density functional theory (DFT) and non-equilibrium Green's function (NEGF) method, we present a systematic investigation of the structural, magnetic, electronic, and transport properties of pristine and defective blue phosphorene (BlueP). The single vacancy (SV), four double vacancies (DV), and two Stone–Wales (SW) defect types are studied. The BlueP with SV (5|9) defects is a semiconductor with the magnetic moment of 0.997 μB, while DV and SW defects are non-magnetic semiconductors. The SW (55|77)-2 defect has the lowest formation energy among all of other defects under investigation. The current-voltage (I–V) characteristics of the defective BlueP indicate higher current for the both zigzag and armchair directions. The electronic, magnetic, and transport properties of defective BlueP, deviate from those of their pristine counter parts. The results may help future development of nanoelectronic and spintronic devices.