ZHANG Weihua, LI Yuxin, WANG Zhen, LUO Yifu, LIU Xianglin, PENG Bo, DING Shoubing, WU Zhimin
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In recent years, two-dimensional (2D) magnetic materials have attracted considerable attention due to their excellent magneto-electric properties. By employing the first-principles calculations, the charge distribution, crystal stability, electronic structure, and Curie temperature (TC) of 2D CrI3 monolayer and its doping with alkali metals (Li, Na, K) were calculated and analyzed. The research results demonstrate that the CrI3 monolayer and alkali metal-doped systems exhibit stable covalent crystal structures, with strong bonding abilities between the atoms. Within the octahedral crystal field composed of I atoms, the Cr atoms undergo spin splitting, resulting in the magnetic semiconductor properties of the CrI3 monolayer. The introduction of alkali metals increases the carrier concentration of the system, thereby enhancing the ferromagnetic exchange interaction between Cr atoms and improving the TC from 46 K to 95 K. Furthermore, the increase in electron concentration leads to an increase in the occupancy of Cr-3d orbitals, resulting in an enlargement of the spin magnetic moment of Cr atoms. This enables the doped system to exhibit stable half-metallicity, with a 100% spin polarization and a large half-metallic bandgap of 1.13 eV (Li doped), 1.26 eV (Na doped) and 1.41 eV (K doped), respectively, effectively suppressing thermal disturbance and spin flipping. Therefore, these findings provide potential candidate materials for spintronics.