Two-dimensional ferromagnetic semiconductors of monolayer BiXO3 (X = Ru, Os) with direct band gaps, high Curie temperatures, and large magnetic anisotropy

Abstract

Two-dimensional (2D) ferromagnetic semiconductors are highly promising candidates for spintronics, but are rarely reported with direct band gaps, high Curie temperatures (T_c), and large magnetic anisotropy. Using first-principles calculations, we predict that two ferromagnetic monolayers, BiXO₃ (X = Ru, Os), are such materials with a direct band gap of 2.64 and 1.69 eV, respectively. Monte Carlo simulations reveal that the monolayers show high T_c beyond 400 K. Interestingly, both BiXO₃ monolayers exhibit out-of-plane magnetic anisotropy, with magnetic anisotropy energy (MAE) of 1.07 meV per Ru for BiRuO₃ and 5.79 meV per Os for BiOsO₃. The estimated MAE for the BiOsO₃ sheet is one order of magnitude larger than that for the CrI₃ monolayer (685 μeV per Cr). Based on the second-order perturbation theory, it is revealed that the large MAE of the monolayers BiRuO₃ and BiOsO₃ is mainly contributed by the matrix element differences between d_xy and d_x²–y² and d_yz and d_z² orbitals. Importantly, the ferromagnetism remains robust in 2D BiXO₃ under compressive strain, while undergoing a ferromagnetic to antiferromagnetic transition under tensile strain. The intriguing electronic and magnetic properties make BiXO₃ monolayers promising candidates for nanoscale electronics and spintronics.