Stacking-Dependent Interlayer Magnetic Coupling in 2D CrI3/CrGeTe3 Nanostructures for Spintronics

The recent emergence of two-dimensional (2D) materials with intrinsic long-range magnetic order opens the avenue of fundamental physics studies and the spintronics application; however, the mechanism of interlayer magnetic coupling and the feasible way to control magnetic states are yet to be fully investigated. In the present study, from first-principle calculations, we studied the interlayer magnetic coupling of 2D CrI3/CrGeTe3 heterostructures and revealed the stacking-dependent magnetic states. It is found that AB and AB1 stacking are prefer ferromagnetic interlayer coupling, while the other two stacked configurations are in the ferrimagnetic state. The underlying mechanism has contributed to the competition between nearest-neighbor (NN) and second-nearest-neighbor (SNN) Cr-Cr atoms interaction between layers. Meanwhile, it is also found that the electronic properties are stacking dependent, while the band edge states are separated to the different layers. The magnetic and electronic states can be effectively tuned by the external strain. Based on these findings, the magnetic domain devices are proposed in the twisted magnetic heterostructures with the domain size and interlayer coupling being controlled by the rotation angle. Our study thus provides an approach to achieve the controllable magnetic/electronic properties which is not only important for fundamental research but also useful for the practical applications in spintronics.We acknowledge the grants of high-performance computer time from the computing facility at the Queensland University of Technology, the Pawsey Supercomputing Centre, and Australian National Computational Infrastructure (NCI). L.K. gratefully acknowledges financial support by the ARC Discovery Project (DP190101607).C.L. acknowledges the financial supports from the National NSF (Grant No. 11872309) of China and the Fundamental Research Funds for the Central Universities (Grant No. 3102017JC01003) of Chin