Spin polarized van der Waals (vdW) heterostructures have attracted considerable interest owing to the spin splitting manipulation. In this paper, first-principles calculations are employed to explore the two-dimensional arsenene/CrI3 vdW heterostructure as a promising spin polarized material, as well as the spin polarization under strain and electronic field are investigated. The most stable stacking configuration and ferromagnetic (FM) property of the arsenene/CrI3 vdW heterostructure have been confirmed. The detailed calculations show that the Curie temperature (Tc) of the FM coupling CrI3 layer in the heterostructure can be enhanced up to 61 K, which is attributed to both superexchange interaction and proximity exchange effect. The electronic structures suggest that this heterostructure possess an intrinsic type-II band alignment and diluted magnetic semiconductor property. Interestingly, we found a transition from diluted magnetic semiconductor to half-metal and gradually to metal induced by the biaxial strains, and the extra electronic field can modulate the "maxican hat" of the valance band maximum (VBM) of arsenene. Our work provides not only application prospects of the arsenene/CrI3 vdW heterostructure nanodevices but also theoretical effective support for the research and development of the spin electronics and flexible electronics. (c) 2022 Elsevier B.V. All rights reserved.
Key words
Van der Waals (vdW) heterostructure/Spin polarization/First-principles/DENSITY-FUNCTIONAL THEORY/TOTAL-ENERGY CALCULATIONS/WAALS/FERROMAGNETISM/EFFICIENCY/MONOLAYER/STABILITY/CRYSTAL/SPECTRA
NSTL
Elsevier