Atomistic designing of 2D quantum materials heterostructures CdF/CrI₃ for Berry curvature driven tunable intrinsic anomalous Hall state

Abstract

The coupling between topology and magnetism can explore rich physics with fundamental interest. Passing through the phase of Bismuth-based topological insulators magnetized by the 3d/4f transition metal doping, currently the fabrication of quantum heterostructures by suitable new generation 2D materials has emerged as a prospective alternative. Following the current trends, the present investigation deals with the atomistic design and investigation of the quantum heterostructures of the newly predicted massive Dirac semimetal CdF and well known layered ferromagnetic insulator CrI 3 using the first-principles density functional theory calculations supplemented by the low energy tight binding model. The designed strategy ensures the lattice mismatch should be within the permissible range. We have addressed the physical characteristics of heterostructures in terms of the non-trivial topological band inversion between Cd-5s and I-2p orbitals and proximity effect induce magnetic interactions breaks the time-reversal symmetry at the interface and leading to Berry curvature-driven tunable intrinsic anomalous Hall conductance (AHC) at the Fermi energy. Our analysis revels the electrons with high Fermi velocity (≈ 10 6 m/s) in the heterostruture and the band topology at the Fermi level can be tuned effectively using very small external gate voltage or electric field. Our investigation can open up new avenue for designing new topological phases in the heterostructure community and possible tailoring route of the intrinsic AHC in moderate temperature.