Abstract
Electronic and magnetic properties of CrCl3 monolayers are studied using density functional theory (DFT), including electron‐electron Coulomb repulsion interactions (U). Our calculations indicate CrCl3 single layer is achievable from easily cleavable, layered and insulating CrCl3 bulk. The CrCl3 monolayer is ferromagnetic and the magnetic order would be enhanced by a Cr vacancy. Most importantly, the point defect will introduce an insulator‐to‐half‐metal transition, making it a promising candidate for spintronics in room temperature. Atomic point defects are omnipresent in materials and this study paves a new way to realize 100% spin polarization.
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