Magnetic Semiconductor Nature and In‐Plane Magnetic Anisotropy in WX2 (X = S and Se) Monolayers induced by Doping with FePn Small Clusters (n = 1, 2, and 3)

Abstract

Recently, doping with small clusters has been proposed as an efficient method to functionalize 2D materials. Herein, the electronic and magnetic properties of (X = S and Se) monolayers doped with (n = 1, 2, and 3) small clusters are investigated in order to introduce a new approach for the magnetism engineering in 2D transition metal dichalcogenides (2D TMDs). monolayers are nonmagnetic direct‐gap semiconductors. Doping with single Fe atom induces the half‐metallicity with overall magnetic moment of 2.00 and 0.08 in and monolayer, respectively. Herein, Fe impurity and its neighboring S/Se and W atoms produce mainly the magnetic moment. Meanwhile, these 2D materials are metallized by doping with single P atom. In these cases, magnetic moments of 0.71 and 0.60 , respectively, are originated primarily from P atom. The substitution of clusters leads to the emergence of magnetic semiconductor nature in monolayer formed by the semiconductor character in both majority and minority channels. Total magnetic moments of 0.99, 0.00, and 1.00 are obtained by doping with FeP, , and clusters, respectively. These values depend on the magnetic coupling between Fe atom and its neighboring S/Se and W atoms, whereas the contribution from P atom to the system magnetism is negligible. Further, the calculated magnetic anisotropy energy (MAE) indicates in‐plane magnetic anisotropy of the ‐doped and monlayers, where the strength of anisotropy depends on the host monolayer and number of P atoms. The results may introduce new 2D materials for spintronic applications made from monolayers.