Two dimensional Zr 2 CO 2 /H-FeCl 2 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 Zr 2 CO 2 /H-FeCl 2 heterostructures are calculated by first principles calculations. The 2D Zr 2 CO 2 /H-FeCl 2 heterostructures are magnetic semiconductor. The electronic structure and magnetic anisotropy of Zr 2 CO 2 /H-FeCl 2 heterostructure can be regulated by the biaxial strain and external electric field. The band gap and potential difference of Zr 2 CO 2 /H-FeCl 2 heterostructure can be affected by in-plane biaxial strain. At a compressive strain of -8%, the Zr 2 CO 2 /H-FeCl 2 heterostructure becomes metallic. All of the Zr 2 CO 2 /H-FeCl 2 heterostructures are magnetic with in-plane magnetic anisotropy (IMA). The Zr 2 CO 2 /H-FeCl 2 heterostructure is a semiconductor at the electric field from -0.5 V Å -1 to +0.5 V Å -1 . Furthermore, Zr 2 CO 2 /H-FeCl 2 heterostructure shows IMA at the negative electric field, while it shows perpendicular magnetic anisotropy at the positive electric field. These results show that Zr 2 CO 2 /H-FeCl 2 heterostructure has potential applications in multifunctionalnanoelectronic devices.