Ferroelectric polarization tailored spin polarized electronic structure and magnetic anisotropy in two-dimensional ScSi2N4/CuInP2S6 multiferroic heterostructures

Abstract Two-dimensional (2D) van der Waals (vdW) multiferroic heterostructures which consist of vdW intrinsic magnets and ferroelectrics (FEs) plays an extremely important role in novel 2D spintronic devices. In this paper, the electronic structure and magnetic anisotropy of 2D vdW ScSi 2 N 4 /CuInP 2 S 6 heterostructure are systematically investigated using first-principles calculation. CuInP 2 S 6 is a 2D FE material with out-of-plane polarization, and ScSi 2 N 4 is a half-metal with ferromagnetic (FM) properties. After the ab initio molecular dynamics simulations, the structures of upward polarization (P↑) and downward polarization (P↓) states are stable. Both the P↑ and P↓ states of ScSi 2 N 4 /CuInP 2 S 6 heterostructure are FM half-metals. Biaxial strains modulate the electronic structure and magnetic properties of the ScSi 2 N 4 /CuInP 2 S 6 heterostructure. With the application of compressive strains in P↓ state, the spin-up band crosses Fermi level and the P↓ state changes from half-metal to metal. The transition from half-metal to metal in P↑ state is realized at ϵ = −4% and ϵ = −6%. The magnetic anisotropy energy of the P↓ state can be enhanced by compressive strains of −2% and −4%. The P↓ state shows the largest average planar electrostatic potential of 0.819 eV at ϵ = −6%, which keeps the maximum electrostatic field between ScSi 2 N 4 and CuInP 2 S 6 monolayers. As the strain increases from −2% to −6%, the potential difference of P↑ state increases gradually. At +6% tensile strain, the band structure inversion occurred in both P↑ and P↓ states. These results demonstrate the potential of 2D vdW multiferroic heterostructures and can enrich the field of spintronic devices.