Exploring Magnetic Properties of Defected Chromium Triiodide Monolayers

Chromium triiodide monolayers have interesting properties, such as their tendencies to alternate between ferromagnetism and antiferromagnetism with an odd and even number of layers stacked on top of one another, respectively [D. Staros et al., J. Chem. Phys. 156, 014707 (2022)]. Two-dimensional materials like chromium triiodide that have complex magnetic properties have great potential to be used for more efficient computing methods and data storage. While the magnetic properties of chromium triiodide are relatively well-known, less is known about the properties of its monolayers containing defects. Using a combination of the Vienna Ab initio Simulation Package (VASP) and MedeA, calculations using density functional theory were run on 3x3 monolayers with a missing chromium atom, a missing iodine atom, and both a missing chromium and iodine atom to determine the resulting monolayers’ structures and properties, which varied somewhat but not drastically from the non-defected control. Differences in geometries farther away from the defects were negligible compared to those near the defects. Band structures and density of states also varied from the non-defected structure, with the layer missing both the chromium and iodine atoms varying the most in both.