Abstract
In this paper, we present the electronic and magnetic properties of the ferromagnetic semiconductor Cr2Si2Te6 doped by charge particles by the first-principles calculations. We find that doped Cr2Si2Te6 manifests a ferromagnetic metallic phase and its Curie temperature significantly increases from 54 to 125 K, as well as the magnetic coupling changing from weak super-exchange to strong double-exchange interaction. Moreover, the magnetic easy axis in doped Cr2Si2Te6 rotates from the ⟨001⟩ direction to the ab-plane. Our results provide an easily accessible method to considerably increase the ferromagnetic transition temperature of van der Waals crystals.
Highlights
Two-dimensional (2D) magnetic materials have become an intriguing topic because of their novel physical phenomena and because of their potential application in magnetic storage devices, photoelectric sensors, and magneto-transport devices
Adopting the Vienna Ab initio Simulation Package (VASP) code with the generalized gradient approximation (GGA)+U method, we first study the spin-resolved band structures and atomic-resolved partial density of state (PDOS) of pristine Cr2Si2Te6 and charge doped Cr2Si2Te6
We have determined the magnetic properties of pristine and electron doped Cr2Si2Te6, as well as Cr2Ge2Te6, for comparison
Summary
Two-dimensional (2D) magnetic materials have become an intriguing topic because of their novel physical phenomena and because of their potential application in magnetic storage devices, photoelectric sensors, and magneto-transport devices. The magnetic transition temperatures of these two-dimensional magnetic materials are usually very low, limiting their potential application; it is still challenging to find candidate materials with 2D magnetism and high magnetic transition temperature or those to elevate the Curie points of those 2D magnetic materials to room temperature by doping, pressure, or other modifications. Deng et al. achieved great enhancement in the Curie temperature in Fe3GeTe2 thin films by ionic gating, which may be used to achieve room temperature; recently, Wang et al. showed that through charged particle intercalation to Cr2Ge2Te6, the Curie temperature Tc showed a dramatic improvement of about three times. One naturally expects that new van der Waals compounds with a similar structure to Cr2Ge2Te6, such as Cr2Si2Te6,18,19 could achieve much high Tc through charged ion intercalation.
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