Two dimensional Zr2CO2/H-FeCl2 van der Waals heterostructures with tunable band gap, potential difference and magnetic anisotropy

Two dimensional (2D) van der Waals (vdW) heterostructures have potential applications in novel low dimensional spintronic devices due to their unique electronic and magnetic properties. Here, the electronic and magnetic properties of 2D Zr2CO2/H-FeCl2 heterostructures are calculated by first principles calculations. The 2D Zr2CO2/H-FeCl2 heterostructures are magnetic semiconductor. The electronic structure and magnetic anisotropy of Zr2CO2/H-FeCl2 heterostructure can be regulated by the biaxial strain and external electric field. The band gap and potential difference of Zr2CO2/H-FeCl2 heterostructure can be affected by in-plane biaxial strain. At a compressive strain of -8%, the Zr2CO2/H-FeCl2 heterostructure becomes metallic. All of the Zr2CO2/H-FeCl2 heterostructures are magnetic with in-plane magnetic anisotropy (IMA). The Zr2CO2/H-FeCl2 heterostructure is a semiconductor at the electric field from -0.5 V angstrom(-1) to +0.5 V angstrom(-1). Furthermore, Zr2CO2/H-FeCl2 heterostructure shows IMA at the negative electric field, while it shows perpendicular magnetic anisotropy at the positive electric field. These results show that Zr2CO2/H-FeCl2 heterostructure has potential applications in multifunctionalnanoelectronic devices.