A Computational Study of the Effect of Defects in Chromium Triiodide Monolayers

Due to their unique physical properties, ferromagnetic semiconductor chromium triiodide (CrI₃) monolayers are promising candidates to be widely used in various electronic devices. To enable this more widespread usage, it is necessary to understand the material's properties. I have used computational techniques to investigate the magnetic properties of monolayer CrI₃ with one 1 Cr ion and 1 I ion removed to see how they differ from the properties of a defect-free CrI₃ monolayer. I used VASP to run density functional theory calculations and find different properties of the CrI₃ monolayer with the defect such as density of states and band structure. I will discuss these results as well as a comparison of the properties of a CrI₃ monolayer without defects to other computational and experimental published results in order to validate the reliability of my calculation techniques.