Remarkably improved Curie temperature for two-dimensional CrI3 by gas molecular adsorption: a DFT study.

Possessing long-range FM order and tunable interlayer magnetic coupling, extensive investigations of monolayered ferromagnetic chromium triiodide (CrI3) have been developed. In this work, by means of first-principles simulation, we systematically calculated the electronic and magnetic characteristic of two-dimensional (2D) CrI3 adsorbed by gas molecules, CO, H2, H2O and N2, which can provide theoretical guidance to modulate the desired properties of this layered material. The results show that the adsorption of those gas molecules can significantly enhance FM couplings of monolayer CrI3. In particular, the N2 adsorption can remarkably improve the Curie temperatures of the pristine CrI3 monolayer by about 2.6 times. We also hope that our findings can provide more interest around the recently studied 2D FM semiconductors. [ABSTRACT FROM AUTHOR]