Electronic and optical properties of the buckled and puckered phases of phosphorene and arsenene

Using first-principles calculations, we have investigated the structural, electronic, and optical properties of phosphorene and arsenene, group V two-dimensional materials. They have attracted the scientific community’s interest due to their possible applications in electronics and optoelectronics. Since phosphorene and arsenene are not planar monolayers, two types of structures were considered for each system: puckered and buckled arrangements. Computations of band gap were performed within the GW approach to overcome the underestimation given by standard DFT and predict trustable band gap values in good agreement with experimental measurements. Our calculated electronic band gaps lie in the range from near-infrared to visible light, suggesting potential applications in optoelectronics devices. The computed electronic band gaps are 2.95 eV and 1.83 eV for blue and black phosphorene systems. On the other hand, the values for buckled and puckered arsenene are 2.56 eV and 1.51 eV, respectively. Moreover, the study of the optical properties has been dealt by computing the dielectric function imaginary part, which was obtained using the Bethe–Salpeter approach. The use of this technique allows the consideration of excitonic effects. Results indicate strong exciton binding energies of 830 meV for blue phosphorene, 540 meV for black phosphorene, 690 meV for buckled arsenene, and 484 meV for puckered arsenene. The results of our study suggest the possibility of using these materials in electronic and optoelectronic devices.