Predicting spin orbit coupling effect in the electronic and magnetic properties of cobalt (Co) doped WSe2 monolayer

TL;DR

This study uses advanced computational methods to analyze how cobalt doping affects the electronic and magnetic properties of monolayer WSe2, revealing potential for spintronics and magnetic applications.

Contribution

It provides detailed insights into the magnetic interactions and Curie temperature dependence in Co-doped WSe2 using DFT+U with SOC, highlighting its potential in spintronics.

Findings

Co substitution at W sites is energetically favorable in Se-rich conditions.

Induced magnetic moment per Co atom is approximately 3.00 μB.

Curie temperature increases with impurity concentration, following the Zener model.

Abstract

The electronic and magnetic properties of cobalt (Co) doped monolayer (ML) tungsten diselenide (WSe2) are investigated using the density functional theory with the on-site Hubbard potential correction (DFT+U) for the localized d orbitals of Co atom taking into account the spin orbit coupling (SOC) interaction. The results show that the substitution of Co at the W sites of ML WSe2 is energetically favorable under Se rich environment. We noticed that the Hund's exchange splitting (\Delta H_{ex}) is dominant over the crystal field splitting (\Delta_{cf}). The induced magnetic moment due to the Co-doped defect is ~3.00 \mu_B per Co atom. The magnetic interaction between two Co atoms at the nearest neighbor separation depends mainly on the concentration of the impurity atoms. The calculated value of curie temperature (TC) is increasing with increasing impurity concentration satisfying the Zener model. Based on the results, it can be proposed that the Co-doped WSe2 monolayer is potential candidate to apply in spintronics, optoelectronics, and magnetic storage devices.