Bending tailored magnetic and electronic properties of monolayer CrI 3 : a density functional theory study

Abstract The curved magnetism is of great importance in flexomagnetic devices. CrI 3 , a two-dimensional magnetic material, has emerged as promising platforms for spintronic and quantum applications. Here we studied the impact of bending strain on the magnetic and electronic properties of monolayer CrI 3 using density functional theory. It was found that under small bending within a bending curvature of 0.033 Å −1 , the monolayer CrI 3 is stable at a ferromagnetic state. Further increasing the bending curvature will trigger a transition to from the ferromagnetic state to antiferromagnetic state due to bending-engineered interatomic distances and magnetic exchange coupling coefficients. Besides, band gap of monolayer CrI 3 can be also effectively tailored under bending, which clearly decreases with the bending curvature. These results can serve as theoretical references for flexible electronic and magnetic devices in two-dimensional magnetic materials.