Exciton in phosphorene: Strain, impurity, thickness and heterostructure

TL;DR

This paper investigates exciton properties in phosphorene, considering strain, impurities, and heterostructures, using advanced first-principles calculations and a simplified anisotropic hydrogenic model for efficient predictions.

Contribution

It introduces a simplified anisotropic exciton model validated against $GW$-BSE calculations, enabling accurate predictions for large 2D systems where many-body methods are computationally prohibitive.

Findings

Strongly bound, anisotropic excitons in phosphorene.

The simplified model accurately reproduces $GW$-BSE results.

Exciton binding energy varies with strain, impurities, and heterostructure configurations.

Abstract

Reduced electron screening in two-dimension plays a fundamental role in determining exciton properties, which dictates optoelectronic and photonic device performances. Considering the explicit electron-hole interaction within the $GW-$Bethe-Salpeter formalism, we first study the excitonic properties of pristine phosphorene and investigate the effects of strain and impurity coverage. The calculations reveal strongly bound exciton 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 $GW-$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 renormalizes the exciton binding in these systems. We establish that the present model, where the parameters are calculated within computationally less expensive first-principles calculations, can predict exciton properties with excellent accuracy for larger two-dimensional systems, where the many-body $GW-$BSE calculations are impossible.