2022/03/13 by Hong Tang, Santosh Neupane, Tang, Hong +5
Engineering · Materials Science · #2D Materials and Applications #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications
paper · pdf · doi:10.48550/arxiv.2203.06593
openalex publication_date 2022/03/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
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.