Thickness Dependent Magnetic Transition in Few Layer 1T Phase CrTe2 (2106.07960v1)

Abstract: Room temperature two-dimensional (2D) ferromagnetism is highly desired in practical spintronics applications. Recently, 1T phase CrTe2 (1T-CrTe2) nanosheets with five and thicker layers have been successfully synthesized, which all exhibit the properties of ferromagnetic (FM) metals with Curie temperatures around 305 K. However, whether the ferromagnetism therein can be maintained when continuously reducing the nanosheet's thickness to monolayer limit remains unknown. Here, through first-principles calculations, we explore the evolution of magnetic properties of 1 to 6 layers CrTe2 nanosheets and several interesting points are found: First, unexpectedly, monolayer CrTe2 prefers a zigzag antiferromagnetic (AFM) state with its energy much lower than that of FM state. Second, in 2 to 4 layers CrTe2, both the intralayer and interlayer magnetic coupling are AFM. Last, when the number of layers is equal to or greater than five, the intralayer and interlayer magnetic coupling become FM. Theoretical analysis reveals that the in-plane lattice contraction of few layer CrTe2 compared to bulk is the main factor producing intralayer AFM-FM magnetic transition. At the same time, as long as the intralayer coupling gets FM, the interlayer coupling will concomitantly switch from AFM to FM. Such highly thickness dependent magnetism provides a new perspective to control the magnetic properties of 2D materials.