Impact of Mn- and Fe-Doping on Electronic and Magnetic Properties of MoX₂ (X = S, Se) Monolayer

In this study, the electronic and magnetic properties of Mn (Fe)-doped MoX
₂
(
${X}$
= S, Se) are extracted using first-principles calculations. Charge transfer (CT) and the total density of states are calculated as electronic properties. Magnetic moments (MMs), magnetic anisotropic energy (MAE), Curie temperature (
${T}_{c}$
), and magnetic susceptibility (
$ {\chi }$
) are obtained for magnetic properties. Doped systems exhibit significant changes in MM and CT. MAE is a critical parameter that arises because of spin-orbit coupling, exchange energy, and crystal field splitting in the proposed doped configurations, resulting in nondegeneracy. Furthermore, the MAE for Mn-doped MoS
₂
monolayer has a higher value of −8.46 meV with a negative sign, indicating preferred in-plane magnetization. In addition, for spin (down) states in Mn-MoS
₂
(Fe-MoSe
₂
) monolayers, the higher MM value is reflected. The lower Curie temperature of 4.42 K for Fe-doped MoSe
₂
monolayer later aligns it as a magnetic dilute semiconductor. The higher spin barrier height for spin (down) states (4.351 eV) of Mn-doped MoS
₂
monolayer determines the monolayer’s high spin-polarized current suitable for spintronic applications. As a result, compared to other Mn-MoSe
₂
(Fe-MoS
₂
)-doped monolayer configurations, the Mn-MoS
₂
(Fe-MoSe
₂
) monolayer exhibits robust magnetic properties.