Tuning the magnetic and electronic properties of monolayer VI3 by 3d transition metal doping: A first-principles study

Two-dimensional (2D) materials with robust magnetism have drawn immense attention for their promising applications in spintronics. Recently, intrinsic ferromagnetic vanadium triiodide (VI3) has been synthesized experimentally. To enhance its spintronic property, we modified VI3 by interstitial doping 3d transition metals (TM) and used first-principles calculations to investigate the geometric structure, formation energy, electronic of pristine TM-doped monolayer. Among eight metal (Sc-, Ti-, V-, Cr-, Mn-, Fe-, Co-, Ni-) doped materials, four them (Ti-, Ni-doped VI3) show full spin polarization near Fermi energy. Our research demonstrates that Ti-doped results half-metallic semiconductor properties (HMS), while V-doped result half-semiconductor (HSC). Surprisingly, Mn-doped exhibits an unusual bipolar magnetic property (BMS). This unique combination strong ferromagnetism 100% a half-metallic, half-semiconductor, or renders as potential candidates next generation applications. These spin-polarized will be extremely useful spin-current other