Impact of Vacancies on 2D Transition Metal Trichloridies TMCl 3 (TM = V, Ni, and Mo) Electric and Magnetic Characteristics

Recently, there has been a lot of interest in two-dimensional materials with intrinsic magnetism as potential platforms for the next generation of spintronic devices. Structural defects, that is, point atomic defects in the crystal structure, play a significant role in modulating the electronic and magnetic properties of two-dimensional materials. To gain a better understanding of the spintronic properties of modified TMCl 3 monolayers (TM = Mo, V, Ni) with Cl and TM vacancies, we have investigated their properties using first-principles calculations. Our results reveal that vacancies induce significant changes in the electronic structure, transforming MoCl 3 from an antiferromagnetic semiconductor to a half-semiconductor. VCl 3 retains its half-semiconducting behavior, while NiCl 3 transitions from a half-metallic to a half-semiconducting state with a narrow band gap in the spin-up channel. These findings highlight the potential of defect engineering for tailoring the properties of 2D materials for next-generation spintronic devices.