Impact of different structural defects on fundamental properties of blue phosphorene nanotubes

Abstract

Using density functional theory, we present the effect of different structural defects on electronic and optical properties of blue phosphorene nanotubes of both armchair and zigzag chirality. In addition, we have considered the influence of an applied electric field on the electronic states of either pristine and defect-laden structures. The main defective features considered are double vacancies and Stone–Wales defects, although results with these imperfections are, as well, compared with those arising when single vacancies of two types are regarded. The possible transition from semiconducting to metal-like behavior induced by the applied field for large enough zigzag nanotubes is predicted. Deviations of the optical response of defective systems compared to the pristine case are mainly revealed for the visible range and above, with an evident quantitative anisotropy related to the specific polarization of the incident light: parallel or perpendicular to the nanotube growth direction. This characterization of structural defects and their effects on the optoelectronic properties of blue phosphorene nanotubes is required to define how the surface of the nanotubes could be utilized to develop new optoelectronic devices. © 2022 Elsevier B.V.