Prediction of semiconducting ferromagnetic CrVI₆ monolayer

In this work, the effects of V atoms on the atomic structures, electronic and magnetic properties of monolayer CrI₃ have been investigated and clarified using first-principles calculations and Monte Carlo simulations. We find that the most stable configuration is the evenly mixed CrVI₆ for Cr V_8xI₂₄ by calculating the formation energy. Through substituting one Cr atom with a V atom, the evenly mixed CrVI exhibits a ferromagnetic (FM) semiconducting character with a direct band gap energy of 0.779 eV, a large magnetic anisotropy energy (MAE) of 1.959 meV per magnetic atom and a high Curie temperature up to 88 K.