Tuning the Magnetic and Electronic Properties of Monolayer VI3 by 3d Transition Metal Doping: A First-Principles Study

Abstract

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