Computational Discovery of High-Temperature Ferromagnetic Semiconductor Monolayer H-MnN2.
ACS Omega
; 9(1): 1389-1397, 2024 Jan 09.
Article
en En
| MEDLINE
| ID: mdl-38222525
ABSTRACT
In the past few years, two-dimensional (2D) high-temperature ferromagnetic semiconductor (FMS) materials with novelty and excellent properties have attracted much attention due to their potential in spintronics applications. In this work, using first-principles calculations, we predict that the H-MnN2 monolayer with the H-MoS2-type structure is a stable intrinsic FMS with an indirect band gap of 0.79 eV and a high Curie temperature (Tc) of 380 K. The monolayer also has a considerable in-plane magnetic anisotropy energy (IMAE) of 1005.70 µeV/atom, including a magnetic shape anisotropy energy induced by the dipole-dipole interaction (shape-MAE) of 168.37 µeV/atom and a magnetic crystalline anisotropy energy resulting from spin-orbit coupling (SOC-MAE) of 837.33 µeV/atom. Further, based on the second-order perturbation theory, its in-plane SOC-MAE of 837.33 µeV/atom is revealed to mainly derive from the couplings of Mn-dxz,dyz and Mn-dx2-y2,dxy orbitals through Lz in the same spin channel. In addition, the biaxial strain and carrier doping can effectively tune the monolayer's magnetic and electronic properties. Such as, under the hole and few electrons doping, the transition from semiconductor to half-metal can be realized, and its Tc can go up to 520 and 620 K under 5% tensile strain and 0.3 hole doping, respectively. Therefore, our research will provide a new, promising 2D FMS for spintronics devices.
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01-internacional
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MEDLINE
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En
Revista:
ACS Omega
Año:
2024
Tipo del documento:
Article
País de afiliación:
China
Pais de publicación:
Estados Unidos