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

TL;DR

This study introduces a novel monolayer V$_2$Cr$_2$I$_9$ with significantly enhanced Curie temperature, tunable by electric field and strain, promising for spintronic applications.

Contribution

It reports the design and first-principles analysis of a new bimetal transition iodide monolayer with high Curie temperature and tunable magnetic properties.

Findings

Curie temperature is 4-6 times higher than monolayer CrI$_3$ and VI$_3$.

Large magnetic anisotropy energy up to 412.9 μeV/atom.

Curie temperature can surpass room temperature under moderate strain.

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.