Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons

TL;DR

This study explores how mechanical bending can control the electronic and optical properties of phosphorene nanoribbons, using advanced density functional methods and GW-BSE analysis to reveal in-gap states' effects on excitons.

Contribution

It introduces a detailed analysis of bending effects on phosphorene nanoribbons' properties using the meta-GGA mTASK functional and GW-BSE, highlighting the role of in-gap states.

Findings

Bending introduces in-gap states affecting low-energy excitons.

Meta-GGA mTASK functional provides accurate band gaps.

Bending enables tuning of optical properties for optoelectronic applications.

Abstract

We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density functional approximations in our work. The overall performance of the recently developed meta-generalized gradient approximation (meta-GGA) mTASK [Phys. Rev. Mater. \textbf{5}, 063803 (2021)] functional establishes the method as a useful alternative to the screened hybrid HSE06 for better band gaps of phosphorene nanoribbons. We present a detailed and novel analysis to interpret the optical absorption of bent phosphorene nanoribbons using the GW-Bethe-Salpeter approximation (GW-BSE). We demonstrate the important role of the unoccupied in-gap state and conclude that this in-gap state in armchair nanoribbons introduced by bending can significantly affect the properties of low-energy excitons, and add some useful opportunities for applications as optoelectronic devices.