First-PrinciplesPrediction of Large PerpendicularMagnetocrystalline Anisotropic and Tunable Ferromagnetism in CrInX₃ (X = Se, Te) Nanosheet Semiconductors: Implications for SpintronicsApplications

Two-dimensional (2D) intrinsic ferromagnetic (FM) half-semiconductors with considerable magnetic moment, large perpendicular magnetocrystalline anisotropic energy (PMAE), and high Curie temperature (<i>T</i>_C) 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 ⟨p_<i>y</i>|L_<i>x</i>|p_<i>z</i>⟩ in the different spin channels of the X atom. Monte Carlo simulations show that the <i>T</i>_Cs 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 <i>T</i>_Cs 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.