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

• Published in: Physica. E, Low-dimensional systems & nanostructures Vol. 137; p. 115079
• Main Authors: Guo, Hui-min, Wang, Xu-li, Zhang, Min, Zhang, Ye-hui, Lv, Jin, Wu, Hai-shun
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2022
• Subjects: Curie temperature; Density functional theory; Electronic and magnetic properties; Hubbard U; Magnetic anisotropy energy; Spin-orbit coupling (SOC); VI3 monolayer; Spin-orbit coupling (SOC); Electronic and magnetic properties; VI3 monolayer; Density functional theory; Hubbard U; Magnetic anisotropy energy; Curie temperature
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2021.115079

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 VI3 monolayer by means of first-principles calculation. The results indicate that the most stable structure of VI3 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 VI3 monolayer is a ferromagnetic semiconductor with a direct band gap of 0.51 eV, and the predicted Curie temperature (TC) is 29 K. Biaxial strain and carrier doping could not only induce VI3 monolayer FM-AFM-FM transition, but also effectively increase TC to 123 K under 0.5 electron doping. Meanwhile, carrier hoping realizes the potential ferromagnetic half-metal. Fortunately, in the constructing alloy monolayer, the VTaI6 monolayer is found a ferromagnetic half-metal under DFT + U (U = 3, 1 eV for V and Ta), and the TC is increased to 74 K. Moreover, VTaI6 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 VI3 monolayer has a potential application in the spintronics and high-density magnetic storage devices. [Display omitted] •The most stable structure of VI3 monolayer is very susceptible to the calculation parameters such as Hubbard U value and spin-orbit coupling effect.•Carrier doping can make the VI3 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 TC increase by 3–4 times.•The VTaI6 monolayer is a FM half-metal and possesses a large in-plane magnetic anisotropy energy (−6.505 meV).