Controllable optical and magneto-optical properties of magnetic CrI3 nanoribbons

TL;DR

This study explores how tensile strain and bending influence the optical and magneto-optical properties of CrI3 nanoribbons, revealing their potential for tunable magnetic optoelectronic applications.

Contribution

It provides a detailed computational analysis of the strain and bending effects on the electronic, optical, and magneto-optical properties of CrI3 nanoribbons, highlighting their tunability.

Findings

Strain and bending modulate absorption spectra in the 1.0-2.0 eV range.

Edge iodine atoms influence magnetic coupling and electronic states.

Magneto-optical effects are sensitive to structural deformations.

Abstract

A monolayer of CrI3 has an amazing ferromagnetic ground-state. In this work, we calculate band structures and magnetic moments of tensile-strained and bent zigzag CrI3 nanoribbons with density functional theory. The edge iodine atoms form flat low-lying conduction bands and couple with chromium atoms ferromagnetically, while the non-edge iodine atoms weakly couple antiferromagnetically. CrI3 nanoribbons have a nearly equal preference for the out-of-plane and in-plane magnetic moment configurations, slightly favoring the in-plane one. We also calculate optical absorption with many-body perturbation GW-BSE (Bethe-Salpeter equation) and investigate magneto-optical properties, including magnetic dichroism, Faraday and magneto-optical Kerr effects. The low-energy dark excitons are mainly from transitions between electrons and holes with unlike spins and are non-Frenkel-like, while the bright excitons have mixed spin configurations. Tensile strains and bending manifestly modulate the absorption spectra and magneto-optical properties of CrI3 nanoribbons within a technologically important photon energy-range of ~1.0-2.0 eV, suggesting a potential application in tunable magnetic optoelectronics.