In:
RSC Advances, Royal Society of Chemistry (RSC), Vol. 13, No. 42 ( 2023), p. 29721-29728
Abstract:
Two-dimensional (2D) materials with intrinsic half-metallicity at or above room temperature are important in spin nanodevices. Nevertheless, such 2D materials in experiment are still rarely realized. In this work, a new family of 2D Cr 2 TeX 2 (X = I, Br, Cl) monolayers has been predicted using first-principles calculations. The monolayer is made of five atomic sublayers with ABCAB-type stacking along the perpendicular direction. It is found that the energies for all the ferromagnetic (FM) half-metallic states are the lowest. The phonon spectrum calculations and molecular dynamics simulations both demonstrate that the FM states are stable, indicating the possibility of experimentally obtaining the 2D Cr 2 TeX 2 monolayers with half-metallicity. The Curie temperatures from Monte Carlo simulations are 486, 445, and 451 K for Cr 2 TeI 2 , Cr 2 TeBr 2 , and Cr 2 TeCl 2 monolayers, respectively, and their half-metallic bandgaps are 1.72, 1.86 and 1.90 eV. The corresponding magnetocrystalline anisotropy energies (MAEs) are about 1185, 502, 899 μeV per Cr atom for Cr 2 TeX 2 monolayers, in which the easy axes are along the plane for the Cr 2 TeBr 2 and Cr 2 TeCl 2 monolayers, but being out of the plane in the Cr 2 TeI 2 . Our study implies the potential application of the 2D Cr 2 TeX 2 (X = I, Br, Cl) monolayers in spin nanodevices.
Type of Medium:
Online Resource
ISSN:
2046-2069
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2023
detail.hit.zdb_id:
2623224-8
Bookmarklink