Remarkably improved Curie temperature for two-dimensional CrI <sub>3</sub> by gas molecular adsorption: a DFT study
Zijun Zheng, Kai Ren, Zhaoming Huang, Zhengyang Zhu, Ke Wang, Zhongliang Shen, Jin Yu
Abstract
Abstract Possessing long-range FM order and tunable interlayer magnetic coupling, extensive investigations of monolayered ferromagnetic chromium triiodide (CrI 3 ) have been developed. In this work, by means of first-principles simulation, we systematically calculated the electronic and magnetic characteristic of two-dimensional (2D) CrI 3 adsorbed by gas molecules, CO, H 2 , H 2 O and N 2 , 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 CrI 3 . In particular, the N 2 adsorption can remarkably improve the Curie temperatures of the pristine CrI 3 monolayer by about 2.6 times. We also hope that our findings can provide more interest around the recently studied 2D FM semiconductors.