Investigation into the electronic and magnetic properties of TiS₂ with with various defects

This study investigates the effects of intrinsic point defects within a 2D titanium disulfide (TiS₂) lattice on the electronic and magnetic properties. By comparing scanning tunneling microscopy images with SGGA+U-based density functional theory calculations, we also examine which defects are more likely to occur by connecting specific geometries that arise from typical intrinsic defects. In addition, we compare a base, benchmarked 2D TiS₂ supercell with supercells containing various point defects, allowing us to interpret the total energy differences and identify which are most energetically favorable and, thus, most likely to occur naturally.