Enhanced Electronic and Magnetic Properties of N2O Gas Adsorbed Mn-Doped MoSe2 Monolayer

This article presents the electronic (magnetic) properties of Mn-doped MoSe₂ monolayer (Mn-MoSe₂) and nitrous oxide (N₂O) adsorbed Mn-doped MoSe₂ monolayer (N₂O/Mn-MoSe₂) utilizing the first principle calculations based on density functional theory (DFT). The adsorption energy and magnetic moment are significantly enhanced in the doped system compared to the pristine MoSe₂ monolayer (ML). The impact of adsorption of the gas molecule on ${d}$ -electrons and bond length of the doped system is investigated. The smaller formation energy (−6.62 eV) indicates the stability of the doped configuration. Likewise, the dilute magnetic semiconductor is revealed from the Mn-MoSe₂ and N₂O/Mn-MoSe₂ based on the band structure calculations. Moreover, modulated bandgap resulted in changed conductivity by a factor of 0.783 (Mn-MoSe₂) to 0.622 (N₂O/Mn-MoSe₂), respectively. Furthermore, to estimate the magnetic stability, magnetic anisotropic energy (MAE) is extracted for the doped system. Thus, the resulting negative value of MAE shows that both Mn-MoSe₂ (N₂O/Mn-MoSe₂) are favorable for in-plane magnetization. Furthermore, Curie temperature ( ${T}_{c}$ ) and magnetic exchange coupling ( ${J}$ ) have been calculated to indicate the robust ferromagnetism in both doped and adsorbed Mn-MoSe₂ ML. Moreover, the interaction between the adsorbed N₂O gas and the doped ML is verified through the calculation of orbital overlapping, respectively, from the density of states (DOS).