Interface depended electronic and magnetic properties of vertical CrI₃/WSe₂ heterostructures

Owing to the great potential applications in information processing and storage, two-dimensional (2D) magnetic materials have recently attracted significant attention. Here, using first-principles calculations, we investigate the electronic and magnetic properties of the van der Waals CrI₃/WSe₂ heterostructures. We find that after forming heterostructures, monolayer CrI₃ undergoes a direct to indirect band gap transition and its gap size is greatly reduced. In particular, the out-plane spin quantization axis of monolayer CrI₃ is tuned into in-plane for most stacking configurations of CrI₃/WSe₂. We further reveal that the transition of the easy magnetization direction is mainly originated from the hybridization between Cr-d and Se-p orbitals. These theoretical results provide a useful picture for the electronic structure and magnetic anisotropy behaviors in vertical CrI₃/WSe₂ heterostructures.