Tuning Electronic and Magnetic Properties of Two-Dimensional Ferromagnetic Semiconductor CrI3 through Adsorption of Benzene

Two-dimensional (2D) ferromagnetic ( FM) semiconductor chromium triiodide (CrI3) has attracted much attention because of its long-range two-dimensional (2D) FM order and tunable interlayer magnetic coupling. In the present work, the electronic and magnetic properties of CrI-3 monolayer adsorbing benzene molecules (denoted as C6H6@CrI3) is systematically investigated by means of first-principles calculations, which gives a better understanding and particular opportunity of crafting desired properties of this material. It is found that the adsorption of benzene molecules can enhance the optical absorption and FM couplings of CrI3 monolayer. The enhancement of FM coupling is independent of the adsorption concentration of benzene molecules. We hope that these findings will bring additional interest to the newly experimentally synthesized 2D FM semiconductor.