Tunable electronic structure and magnetic characteristics of two-dimensional graphyne/VI3 van der Waals heterostructures

Due to the excellent properties of two-dimensional (2D) magnetic materials, 2D van der Waals magnetic heterostructures have obtained more research in nanoelectronics. In this work, the electronic and magnetic properties in 2D graphyne/VI₃ (γ-GY/VI₃) magnetic heterostructures have been elaborately examined on account of first-principles calculations. As shown by the research results, semiconductor or half-metallic characteristic of VI₃ monolayer in γ-GY/VI₃ heterostructures may be exhibited due to the difference in stacking pattern. Furthermore, the formation of heterostructures significantly enhances the perpendicular magnetic anisotropy (PMA) of VI₃ monolayer. At compressive strains, VI₃ monolayer of γ-GY/VI₃ heterostructure realizes a shift from semiconductor to metal characteristic, and this significantly enhances the electrical conductivity of VI₃ monolayer. Moreover, through shortening the interlayer distance in γ-GY/VI₃ heterostructures, the spin-up half-metallic state appears in VI₃ monolayer. Both compressive strains and interlayer distance can also enhance the interlayer interaction, charge transfer and PMA of γ-GY/VI₃ heterostructure. These tunable electronic properties show that γ-GY/VI₃ heterostructures can become potential alternatives applicable to nanoelectronic and spintronic device design.