Transition metal trihalides (MX3) 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 CrI3 monolayer. The vanadium trichloride VCl3 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 VCl3 monolayer by tuning its electronic and magnetic properties via substitutional doping with 3d transition metals. We have found that Sc-, Ti-doped VCl3 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 VCl3 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 µB 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.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.