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 ( Tc) 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).