First-Principles Prediction of Large Perpendicular Magnetocrystalline Anisotropic and Tunable Ferromagnetism in CrInX3 (X = Se, Te) Nanosheet Semiconductors: Implications for Spintronics Applications

Two-dimensional (2D) intrinsic ferromagnetic (FM) half-semiconductors with considerable magnetic moment, large perpendicular magnetocrystalline anisotropic energy (PMAE), and high Curie temperature (TC) are some of the best materials for studying spintronics. Herein, using first-principles calculations, we predicted that the CrInX3 (X = Se or Te) monolayers are thermally, dynamically, and mechanically stable FM semiconductors. Both of them possess large PMAEs of 0.306 meV/CrInSe3 and 2.918 meV/CrInTe3, which mainly derive from the couplings of ⟨py|Lx|pz⟩ in the different spin channels of the X atom. Monte Carlo simulations show that the TCs of the CrInX3 (X = Se, Te) monolayers are about 3 and 16 K, respectively. Surprisingly, we also found that the ferromagnetism of the monolayers can be remarkably enhanced by the biaxial tensile strain. For example, under 10% strain, the CrInX3 (X = Se, Te) monolayer’s TCs are nearly improved by 122 K (125 K/CrInSe3) and 139 K (155 K/CrInTe3), and the PMAE of the CrInSe3 monolayer can be enlarged to 0.852 meV. In brief, our work offers a candidate for spintronics application and greatly enriches the 2D CrGeTe3 material family.