Electric-Field Modulated Optical Transitions in Monolayer CrI3 and Its Nanoribbons

TL;DR

This paper develops an analytical 28-band tight-binding model to study electric-field effects on the optoelectronic properties of monolayer CrI3 and nanoribbons, revealing tunable magnetic and optical transitions for device applications.

Contribution

It introduces a novel analytical framework that overcomes first-principles limitations, enabling systematic investigation of electric-field modulation in CrI3 and related materials.

Findings

Electric field induces half-metallic transition in CrI3 monolayer.

Optical transition peaks can be tuned by electric field, aiding experimental analysis.

Edge morphology significantly affects electronic and optical properties of nanoribbons.

Abstract

The successful synthesis of few-layer CrI3 has opened new avenues for research in two-dimensional magnetic materials. Owing to its simple crystal structure and excellent physical properties, layered CrI3 has been extensively studied in magneto-optical effects, excitons, tunneling transport, and novel memory devices. However, the most current theoretical studies rely heavily on the first-principles calculations, and a general analytical theoretical framework, particularly for electric-field modulation and transport properties, is still lacking. In this work, using a 28-band tight-binding model combined with linear response theory, we systematically investigate the optoelectronic response for monolayer CrI3 and its nanoribbons. The results demonstrate that: (1) a vertical electric field can selectively close the band gap of one spin channel while the other remains insulating, resulting a transition to an half-metallic state; (2) the electric field dynamically shifts the optical transition peaks, providing a theoretical basis for extracting band parameters from experimental photoconductivity spectra; (3) nanoribbons with different edge morphologies exhibit distinct edge-state distributions and electronic properties, indicating that optical transition can be dynamically modualted through edge design. The theoretical model developed in this study, which can describe external electric field effect, offers an efficient and flexible approach for analytically investigating the CrI3 family and related materials. This model overcomes the limitations of first-principles methods and provides a solid foundation for designing spintronic and optoelectronic devices controlled by electric fields and edge effect.