High Curie Temperature Ferromagnetic Semiconductor: Bimetal Transition Iodide V${}_2$Cr${}_2$I${}_9$

Abstract

Bimetal transition iodides in two-dimensional scale provide an interesting idea to combine a set of single-transition-metal ferromagnetic semiconductors together. Motivated by structural engineering on bilayer CrI${}_3$ to tune its magnetism and works that realize ideal properties by stacking van der Waals transitional metal dichalcogenides in a certain order. Here we stack monolayer VI${}_3$ onto monolayer CrI${}_3$ with a middle-layer I atoms discarded to construct monolayer V${}_2$Cr${}_2$I${}_9$. Based on this crystal model, the stable and metastable phases are determined among 7 possible phases by first-principles calculations. It is illustrated that both the two phases have Curie temperature $\sim$ 6 (4) times higher than monolayer CrI${}_3$ and VI${}_3$. The reason can be partly attributed to their large magnetic anisotropy energy (the maximum value reaches 412.9 $\mu$eV/atom). More importantly, the Curie temperature shows an electric field and strain dependent character and can even surpass room temperature under a moderate strain range. At last, we believe that the bimetal transition iodide V${}_2$Cr${}_2$I${}_9$ monolayer would support potential opportunities for spintronic devices.

arXiv comment7 pages and 6 figures

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