Impact of Vacancies on 2D Transition Metal Trichloridies TMCl3 (TM = V, Ni, and Mo) Electric and Magnetic Characteristics

The Journal of Physical Chemistry Letters. 2026. Vol. 17. No. 2. P. 466–475.

Tissen M., Kushchuk L., Bagzhanov D., Andrey S. Vasenko, Valeriia D. Pashkovskaia, Boris G. Lvov, Dmitry Vasilyev, Alexey Kartsev

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 TMCl3 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 MoCl3 from an antiferromagnetic semiconductor to a half-semiconductor. VCl3 retains its half-semiconducting behavior, while NiCl3 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.

Keywords: спинтроника, вакансии, spintronics, vacancies, двумерные материалы, 2D materials, Density functional theory (DFT), теория функционала плотности, Transition Metal Trichloridies, Трихлориды переходных металлов

Publication based on the results of: Разработка высокоэффективных и стабильных перовскитных солнечных элементов (2027)