Structures, stabilities and electronic properties of defects in monolayer black phosphorus

Abstract

The structures, stabilities, and electronic properties of monolayer black phosphorus (M-BP) with different kinds of defects are investigated within the frame of density-functional theory. All the possible configurations of defects in M-BP are explored, and the calculated results suggest that the stabilities of the configurations with different kinds of defects are greatly related to broken bonds, structural deformation and the character of the bonding. The configurations with two or three vacancies are energetically more favorable than the ones with a single vacancy. Meanwhile, the doping of two foreign atoms, such as sulfur, silicon or aluminum, is more stable than that of the corresponding single dopant. The electronic properties of M-BP are greatly affected by the types of defects. The single S-doped M-BP not only retains the character of a direct semiconductor, but it also can enlarge the band gap by 0.24 eV relative to the perfect one. Such results reveal that the defects not only greatly affect the electronic properties, but they also can be used as an effective way to modulate the band gap for the different applications of M-BP in electronic devices.