Tuned electronic and magnetic properties in 3d transition metal doped VCl3 monolayer: a first-principles study

Abstract Transition metal trihalides (MX 3 ) are one of the two-dimensional (2D) materials families that have garnered a lot of attention, especially after the first experimental realization of an intrinsic ferromagnetic CrI 3 monolayer. The vanadium trichloride VCl 3 monolayer, which is a member of this family, has been proven to be a stable Dirac half-metal with exciting properties and intrinsic ferromagnetism. Using first-principle calculations based on the GGA+U method, we have enhanced the spintronic properties of the VCl 3 monolayer by tuning its electronic and magnetic properties via substitutional doping with 3d transition metals. We have found that Sc-, Ti-doped VCl 3 monolayer systems are ferromagnetic semiconductors with indirect band gaps, while the Cr-doped monolayer is a ferromagnetic semiconductor with a direct band gap. More interestingly, the Mn-doped and Fe-doped VCl 3 monolayers exhibited exciting spin gapless semiconducting (SGS) and bipolar ferromagnetic semiconducting (BFMS) properties that are very desirable for spintronic applications. Furthermore, the Cr-, Mn-, and Fe-doped systems have revealed large magnetic moment reaching the value of 4.75 μ B per unit cell, as well as an increased ferromagnetic stability in the Fe-doped case. By possessing these interesting properties, these TM-doped monolayers could be potential candidates for spintronics.