Enhancing the Curie Temperature in Cr(2)Ge(2)Te(6) via Charge Doping: A First-Principles Study.

In this work, we explore the impacts of charge doping on the magnetism of a Cr(2)Ge(2)Te(6) monolayer using first-principles calculations. Our results reveal that doping with 0.3 electrons per unit cell can enhance the ferromagnetic exchange constant in a Cr(2)Ge(2)Te(6) monolayer from 6.874 meV to 10.202 meV, which is accompanied by an increase in the Curie temperature from ~85 K to ~123 K. The enhanced ratio of the Curie temperature is up to 44.96%, even higher than that caused by surface functionalization on monolayer Cr(2)Ge(2)Te(6), manifesting the effectiveness of charge doping by improving the magnetic stability of 2D magnets. This remarkable enhancement in the ferromagnetic exchange constant and Curie temperature can be attributed to the increase in the magnetic moment on the Te atom, enlarged Cr-Te-Cr bond angle, reduced Cr-Te distance, and the significant increase in super-exchange coupling between Cr and Te atoms. These results demonstrate that charge doping is a promising route to improve the magnetic stability of 2D magnets, which is beneficial to overcome the obstacles in the application of 2D magnets in spintronics.