Strain-tunable magnetic and electronic properties of monolayer CrI3

TL;DR

This study uses first-principles calculations to reveal how biaxial strain can switch the magnetic and electronic phases of monolayer CrI3, a 2D ferromagnetic semiconductor, enabling tunable properties.

Contribution

It demonstrates the strain-induced magnetic and electronic phase transitions in monolayer CrI3, providing insights into its tunable properties for potential applications.

Findings

Ferromagnetic under compression, antiferromagnetic under tension.

Magnetic ground state transitions occur around 1.8% strain.

Electronic phase transitions from metal to semiconductor with strain.

Abstract

Two-dimensional CrI3 has attracted much attention as it is reported to be a ferromagnetic semiconductor with the Curie temperature around 45K. By performing first-principles calculations, we find that the magnetic ground state of CrI3 is variable under biaxial strain. Our theoretical investigations show that the ground state of monolayer CrI3 is ferromagnetic under compression, but becomes antiferromagnetic under tension. Particularly, the transition occurs under a feasible in-plane strain around 1.8%. Accompanied by the transition of the magnetic ground state, it undergoes a transition from magnetic-metal to half-metal to half-semiconductor to spin-relevant semiconductor when strain varies from -15% to 10%. We attribute these transitions to the variation of the d-orbitals of Cr atoms and the p-orbitals of I atoms. Generally, we report a series of magnetic and electronic phase transition in strained CrI3, which will help both theoretical and experimental researchers for further understanding of the tunable electronic and magnetic properties of CrI3 and their analogous.