Effective modulating the electronic and magnetic properties of VI3 monolayer: A first-principles calculation

Exploring a two-dimensional ferromagnetic material with a high Curie temperature and large magnetic anisotropy energy is still challenging. Here, we implement an effective adjustment on the electronic and magnetic properties of VI 3 monolayer by means of first-principles calculation. The results indicate that the most stable structure of VI 3 monolayer is particularly susceptible to the calculation parameter such as Hubbard U and the spin-orbit coupling (SOC). Ultimately, under density functional theory (DFT) +U + SOC (U = 3 eV), the most stable structure of VI 3 monolayer is a ferromagnetic semiconductor with a direct band gap of 0.51 eV, and the predicted Curie temperature ( T C ) is 29 K. Biaxial strain and carrier doping could not only induce VI 3 monolayer FM-AFM-FM transition, but also effectively increase T C to 123 K under 0.5 electron doping. Meanwhile, carrier hoping realizes the potential ferromagnetic half-metal. Fortunately, in the constructing alloy monolayer, the VTaI 6 monolayer is found a ferromagnetic half-metal under DFT + U (U = 3, 1 eV for V and Ta), and the T C is increased to 74 K. Moreover, VTaI 6 monolayer possesses a large in-plane magnetic anisotropy energy (IMA) and its physical origin is explained in detail based on the second-order perturbation theory. These findings suggest that VI 3 monolayer has a potential application in the spintronics and high-density magnetic storage devices. • The most stable structure of VI 3 monolayer is very susceptible to the calculation parameters such as Hubbard U value and spin-orbit coupling effect. • Carrier doping can make the VI 3 system generate potential half-metallic characteristics, while biaxial strain maintains its semiconductor properties. • Biaxial strain and carrier doping could not only induce FM-AFM-FM transition, but also carrier doping make T C increase by 3–4 times. • The VTaI 6 monolayer is a FM half-metal and possesses a large in-plane magnetic anisotropy energy (−6.505 meV).