Oral: A Computational Study of Magnetism in CrI₃ Monolayers

Investigation of novel magnetic materials can be instrumental in the development of new electronic components. These novel materials can be designed by creating defects in existing materials. Our research has focused on exploring the properties of chromium triiodide monolayers with different point defects to pave the way for future novel uses in electronic components. We used density functional theory (DFT) to simulate the relaxation of a monolayer of CrI₃ with a point defect such as a missing iodine atom. Once we found a relaxed structure for a system, we then used DFT to find the magnetization, band structure, and density of states of that system. Using these results in combination with analysis of a monolayer system without defects and results from the current literature on CrI₃, significant differences were observed between the system without defects and the systems with various defects. This suggests that these new systems could be used in different applications compared to the system without defects.