Cr2XTe4 (X = Si, Ge) monolayers: a new type of two-dimensional high-T C Ising ferromagnetic semiconductors with a large magnetic anisotropy

Two-dimensional (2D) ferromagnetic semiconductor (FMS) provides the ideal platform for the development of quantum information technology in nanoscale devices. However, most of them suffer from low Curie temperature and small magnetic anisotropic energy (MAE), severely limiting their practical application. In this work, by using first-principles calculations, we predicted two stable 2D materials, namely, Cr2SiTe4 and Cr2GeTe4 monolayers. Interestingly, both of them are intrinsic direct band gap FMSs (similar to 1 eV) with a large magnetization (8 mu (B) f.u.(-1)) and sizable MAE (similar to 500 mu V-e Cr-1). Monte Carlo simulations based on Heisenberg model suggest markedly high Curie temperatures of these monolayers (similar to 200 K). Besides, their high mechanical, dynamical, and thermal stabilities are further verified by elastic constants, phonon dispersion calculations, and ab initio molecular dynamics simulations. The outstanding attributes render Cr2XTe4 (X = Si, Ge) monolayers broadening the candidates of 2D FMS for a wide range of applications.

Automated summary

In this study, two stable 2D materials with large magnetization, sizable magnetic anisotropic energy, and high Curie temperatures are predicted by first-principles calculations. These materials also exhibit high mechanical, dynamical, and thermal stabilities, making them potential candidates for various applications in the field of 2D ferromagnetic semiconductors.