Exciton in phosphorene: Strain, impurity, thickness, and heterostructure

Abstract

Reduced electron screening in two dimensions plays a fundamental role in determining exciton properties, which dictates optoelectronic and photonic device performances. Considering the explicit electron-hole interaction within the G W plus Bethe-Salpeter equation (BSE) formalism, we first study the excitonic properties of pristine phosphorene and investigate the effects of strain and impurity coverage. The calculations reveal strongly bound excitons in these systems with anisotropic spatial delocalization. Further, we present a simplified hydrogenic model with anisotropic exciton mass and effective electron screening as parameters, and the corresponding results are in excellent agreement with the present G W -BSE calculations. The simplified model is then used to investigate exciton renormalization in few-layer and heterostructure phosphorene. The changes in carrier effective mass along with increasing electron screening renormalize the exciton binding in these systems. We establish that the present model, in which the parameters are calculated within computationally less expensive first-principles calculations, can predict exciton properties with excellent accuracy for larger two-dimensional systems, for which the many-body G W -BSE calculations are impossible.