Stacking-Dependent Excitonic Properties of Bilayer Blue Phosphorene

Abstract

Ab initio calculations in the framework of many-body perturbation theory (MBPT) are performed to calculate the electronic and optical properties of monolayer and bilayer blue phosphorene with different stacking configurations. It is found that the stacking configuration of bilayer blue phosphorene strongly affects the electronic band gap of the material. By solving the Bethe-Salpeter equation (BSE) on top of the G(0)W(0) calculation, the binding energies, spectral positions, and band decomposition of excitons of monolayer and bilayer configurations are investigated. The most prominent two excitonic peaks of bilayers are examined in detail. Our calculations show that different stacking configurations lead to distinct interlayer interaction characteristics which lead to substantial change in the optical spectrum of bilayer blue phosphorene. Mostly intralayer and mixed interlayer excitons with quite high binding energies are obtained in bilayer blue phosphorene. Our results show that excitonic properties of ultrathin materials play an important role in tuning and improving the optoelectronic performance of two-dimensional materials.